LMucko/crystallography-open-database huggingface dataset:
BaMnFeF7 fluoride glass recrystallizing at 440 C in the BaMnGaF7 structure type instead of the BaMnFeF7 type
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500049
_publ_section_title
;
 BaMnFeF7 fluoride glass recrystallizing at 440 C in the BaMnGaF7
 structure type instead of the BaMnFeF7 type
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Fluoride glass of composition BaMnFeF7 recrystallized at 440 C
;
_chemical_formula_sum            'Ba F7 Fe Mn'
_chemical_formula_weight         381.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.831(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.7972(8)
_cell_length_b                   5.3432(3)
_cell_length_c                   14.7638(8)
_cell_measurement_temperature    295
_cell_volume                     1088.29(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    93.361
_exptl_crystal_density_diffrn    4.652
_exptl_crystal_F_000             1360
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3500
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        79.9350
_pd_proc_2theta_range_min        9.9550
_pd_proc_ls_prof_R_factor        5.2170
_pd_proc_ls_prof_wR_expected     1.4352
_pd_proc_ls_prof_wR_factor       6.9452
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     42
_refine_ls_number_reflns         774
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.5109
_cod_data_source_file            BaMnFeF7.cif
_cod_data_source_block           BaMnFeF7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        1088.28(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               3500049
_pd_proc_ls_prof_cr_factor       9.2695
_pd_proc_ls_prof_cwr_factor      10.7819
_pd_proc_ls_prof_cwr_expected    2.2279
_pd_proc_ls_prof_chi2            23.4196
_pd_proc_ls_prof_echi2           23.5780
BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7 structure type
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500050
_publ_section_title
;
 BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7
 structure type
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Fluoride glass of composition BaCuGaF7 recrystallized at 500 C
;
_chemical_formula_sum            'Ba Cu F7 Ga'
_chemical_formula_weight         403.585
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 118.5511(16)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.6199(5)
_cell_length_b                   9.8809(4)
_cell_length_c                   5.6263(3)
_cell_measurement_temperature    295
_cell_volume                     518.59(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    70.303
_exptl_crystal_density_diffrn    5.169
_exptl_crystal_F_000             716
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3500
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        80.0332
_pd_proc_2theta_range_min        10.0532
_pd_proc_ls_prof_R_factor        3.3665
_pd_proc_ls_prof_wR_expected     1.0781
_pd_proc_ls_prof_wR_factor       4.6224
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     28
_refine_ls_number_reflns         364
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.0462
_cod_data_source_file            BaCuGaF7.cif
_cod_data_source_block           BaCuGaF7
_cod_original_cell_volume        518.60(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               3500050
_pd_proc_ls_prof_cr_factor       8.5585
_pd_proc_ls_prof_cwr_factor      9.3321
_pd_proc_ls_prof_cwr_expected    2.1765
_pd_proc_ls_prof_chi2            18.3831
_pd_proc_ls_prof_echi2           19.2509
BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7 structure type
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500051
_publ_section_title
;
 BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7
 structure type
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Fluoride glass of composition BaZnGaF7 recrystallized at 500 C
;
_chemical_formula_sum            'Ba F7 Ga Zn'
_chemical_formula_weight         405.448
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.021(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.4045(4)
_cell_length_b                   10.7701(8)
_cell_length_c                   9.0421(7)
_cell_measurement_temperature    295
_cell_volume                     524.29(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3500
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        80.0002
_pd_proc_2theta_range_min        10.0202
_pd_proc_ls_prof_R_factor        6.9103
_pd_proc_ls_prof_wR_expected     1.4603
_pd_proc_ls_prof_wR_factor       9.7086
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     45
_refine_ls_number_reflns         725
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.6456
_cod_data_source_file            BaZnGaF7.cif
_cod_data_source_block           BaZnGaF7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3500051
_pd_proc_ls_prof_cr_factor       10.5258
_pd_proc_ls_prof_cwr_factor      13.4864
_pd_proc_ls_prof_cwr_expected    2.0285
_pd_proc_ls_prof_chi2            44.2028
_pd_proc_ls_prof_echi2           44.6608
Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500052
_publ_section_title
;
 Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Hydrothermal synthesis
;
_chemical_formula_sum            'F10 Ga2 H2 O Sr2'
_chemical_formula_weight         521.677
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.79236(18)
_cell_length_b                   19.6501(5)
_cell_length_c                   10.6869(3)
_cell_measurement_temperature    295
_cell_volume                     1636.39(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    25.747
_exptl_crystal_density_diffrn    4.243
_exptl_crystal_F_000             1904
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6251
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        129.9530
_pd_proc_2theta_range_min        4.9530
_pd_proc_ls_prof_R_factor        8.2017
_pd_proc_ls_prof_wR_expected     1.8165
_pd_proc_ls_prof_wR_factor       11.2335
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3336
_cod_data_source_file            srga.cif
_cod_data_source_block           Sr2Ga2F10-H2O
_cod_depositor_comments
;
H atom fixed at the position from the Sr2Fe2F10.H2O compound

 H changed to H2
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'H F10 Ga2 O Sr2'
_cod_database_code               3500052
_pd_proc_ls_prof_cr_factor       10.1629
_pd_proc_ls_prof_cwr_factor      13.3979
_pd_proc_ls_prof_cwr_expected    2.1665
_pd_proc_ls_prof_chi2            38.2445
_pd_proc_ls_prof_echi2           38.2445
Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500053
_publ_section_title
;
 Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Hydrothermal synthesis
;
_chemical_formula_sum            'Cr2 F10 H2 O Sr2'
_chemical_formula_weight         487.26
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.77300(19)
_cell_length_b                   19.7953(5)
_cell_length_c                   10.7228(3)
_cell_measurement_temperature    295
_cell_volume                     1649.91(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    39.219
_exptl_crystal_density_diffrn    3.923
_exptl_crystal_F_000             1792
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6251
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        129.9395
_pd_proc_2theta_range_min        4.9395
_pd_proc_ls_prof_R_factor        6.1494
_pd_proc_ls_prof_wR_expected     2.4671
_pd_proc_ls_prof_wR_factor       8.6218
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.2915
_cod_data_source_file            srcr.cif
_cod_data_source_block           Sr2Cr2F10-H2O
_cod_depositor_comments
;
H atom fixed at the position from the Sr2Fe2F10.H2O compound

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'H2 Cr2 F10 O Sr2'
_cod_database_code               3500053
_pd_proc_ls_prof_cr_factor       8.1085
_pd_proc_ls_prof_cwr_factor      10.7514
_pd_proc_ls_prof_cwr_expected    3.0765
_pd_proc_ls_prof_chi2            12.2126
_pd_proc_ls_prof_echi2           12.2126
Electron-density distribution in ilmenite-type crystals, IV. Iron (II) titanium (IV) trioxide, FeTiO3
Ohgaki, K.; Ohgaki, M.; Tanaka, K.; Marumo, F.; Takei, H.; Mineralogical Journal 14 (1989) 179–190; doi:

data_1544716
_publ_section_title
;
 Electron-density distribution in ilmenite-type crystals, IV. Iron (II)
 titanium (IV) trioxide, FeTiO3
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              179
_journal_page_last               190
_journal_volume                  14
_journal_year                    1989
_chemical_formula_sum            'Fe O3 Ti'
_chemical_name_common            FeTiO3
_chemical_name_mineral           ilmenite
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.08854(7)
_cell_length_b                   5.08854(7)
_cell_length_c                   14.0924(3)
_cell_volume                     316.011(9)
_cod_data_source_file            FeTiO3.cif
_cod_data_source_block           FeTiO3
_cod_original_formula_sum        'Fe Ti O3'
_cod_database_code               1544716
Anharmonic thermal vibration in a crystal of lithium(I) tantalum(V) trioxide, LiTaO3
Ohgaki, M.; Tanaka, K.; Marumo, F.; Mineralogical Journal 14 (1989) 373–382; doi:

data_1544717
_publ_section_title
;
 Anharmonic thermal vibration in a crystal of lithium(I) tantalum(V)
 trioxide, LiTaO3
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              373
_journal_page_last               382
_journal_volume                  14
_journal_year                    1989
_chemical_formula_sum            'Li O3 Ta'
_chemical_name_common            LiTaO3
_chemical_name_mineral           'lithium tantalum trioxide'
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.15329(7)
_cell_length_b                   5.15329(7)
_cell_length_c                   13.7806(5)
_cell_volume                     316.933(13)
_cod_data_source_file            LiTaO3.cif
_cod_data_source_block           LiTaO3
_cod_original_formula_sum        'Li Ta O3'
_cod_database_code               1544717
Electron-density distribution in ilmenite-type crystals III. Nickel (II) titanium (IV) trioxide, NiTiO3
Ohgaki, M.; Tanaka, K.; Marumo, F.; Takei, H.; Mineralogical Journal 14 (1988) 133–144; doi:

data_1544718
_publ_section_title
;
 Electron-density distribution in ilmenite-type crystals III. Nickel (II)
 titanium (IV) trioxide, NiTiO3
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              133
_journal_page_last               144
_journal_volume                  14
_journal_year                    1988
_chemical_formula_sum            'Ni O3 Ti'
_chemical_name_common            NiTiO3
_chemical_name_mineral           'nickel titanium trioxide'
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.0394(9)
_cell_length_b                   5.0394(9)
_cell_length_c                   13.811(3)
_cell_volume                     303.75(10)
_cod_data_source_file            NiTiO3.cif
_cod_data_source_block           NiTiO3
_cod_original_formula_sum        'Ni Ti O3'
_cod_database_code               1544718
Single crystal growth and structure determination of Rb1.5Mn8O16 hollandite
Yamamoto, N.; Oka, Y.; Tamada, O.; Mineralogical Journal 15 (1990) 41–49; doi:

data_1544719
_publ_section_title
;
 Single crystal growth and structure determination of Rb1.5Mn8O16
 hollandite
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              41
_journal_page_last               49
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'Mn8 O16 Rb1.5'
_chemical_name_common            Rb1.5Mn8O16
_chemical_name_mineral           'synthetic hollandite'
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.915(9)
_cell_length_b                   9.915(9)
_cell_length_c                   2.866(3)
_cell_volume                     281.7(5)
_cod_data_source_file            Rb1.5Mn8O16.cif
_cod_data_source_block           RbxMn8O16
_cod_original_formula_sum        'Rb1.5 Mn8 O16'
_cod_database_code               1544719
Tetragonal-monoclinic transformation of cryptomelane at high temperature
Kubo, H.; Miura, H.; Hariya, Y.; Mineralogical Journal 15 (1990) 50–63; doi:

data_1544720
_publ_section_title
;
 Tetragonal-monoclinic transformation of cryptomelane at high temperature
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              50
_journal_page_last               63
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum
'Ba0.06 Fe0.16 H0.32 K0.98 Mn7.84 Na0.33 O16.16'
_chemical_name_common            (K0.98Na0.33Ba0.06)(Mn7.84Fe0.16)O16*0.16H2O
_chemical_name_mineral           cryptomelane
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.832(1)
_cell_length_b                   9.832(1)
_cell_length_c                   2.8648(5)
_cell_volume                     276.94(6)
_cod_data_source_file            tetra-cryptomelane.cif
_cod_data_source_block           cryptomelane
_cod_original_formula_sum
'K0.98 Na0.33 Ba0.06 Mn7.84 Fe0.16 H0.32 O16.16'
_cod_database_code               1544720
Tetragonal-monoclinic transformation of cryptomelane at high temperature
Kubo, H.; Miura, H.; Hariya, Y.; Mineralogical Journal 15 (1990) 50–63; doi:

data_1544721
_publ_section_title
;
 Tetragonal-monoclinic transformation of cryptomelane at high temperature
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              50
_journal_page_last               63
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'Ba0.08 Fe0.15 K1.21 Mn7.85 Na0.44 O16'
_chemical_name_common            (K1.21Na0.44Ba0.08)(Mn7.85Fe0.15)O16
_chemical_name_mineral           'monoclinic cryptomelane'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.52(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.907(7)
_cell_length_b                   2.865(1)
_cell_length_c                   9.676(8)
_cell_volume                     274.6(3)
_cod_data_source_file            mono-cryptomelane.cif
_cod_data_source_block           mono-cryptomelane
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'K1.21 Na0.44 Ba0.08 Mn7.85 Fe0.15 O16'
_cod_database_code               1544721
A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500054
_publ_section_title
;
 A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et
 al., J. Mater Chem. 1995, 5, 1177-1182
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_compound_source
;
Solid state synthesis
traces of MgO as impurity
;
_chemical_formula_sum            'Li3 Mg2 Nb O6'
_chemical_formula_weight         258.336
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   8.55706(16)
_cell_length_b                   5.8935(2)
_cell_length_c                   17.7013(7)
_cell_measurement_temperature    295
_cell_volume                     892.69(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59380
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B, ILL, Grenoble'
_exptl_crystal_density_diffrn    3.845
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        160.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3201
_pd_meas_special_details         '  ?'
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        159.9185
_pd_proc_2theta_range_min        -0.0815
_pd_proc_ls_prof_R_factor        6.2310
_pd_proc_ls_prof_wR_expected     4.4465
_pd_proc_ls_prof_wR_factor       8.2596
_pd_proc_wavelength              1.593800
_refine_ls_number_parameters     61
_refine_ls_number_reflns         235
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.5839
_cod_data_source_file            Li3Mg2NbO6-N.cif
_cod_data_source_block           Li3Mg2NbO6-neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               3500054
_pd_proc_ls_prof_cr_factor       14.0345
_pd_proc_ls_prof_cwr_factor      14.2709
_pd_proc_ls_prof_cwr_expected    7.6826
_pd_proc_ls_prof_chi2            3.4505
_pd_proc_ls_prof_echi2           3.5252