LMucko/crystallography-open-database huggingface dataset:
Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions
Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.; Acta Crystallographica Section B 55 (1999) 266–272; doi:10.1107/S0108768198012567

data_2003067
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {\/leq} <i>x</i> {\/leq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al4 Ga O12 Y3'
_chemical_formula_weight         636.351
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.0432(7)
_cell_length_b                   12.0432(7)
_cell_length_c                   12.0432(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1746.73(18)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_number            3309
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    24.09
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    4.84
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2368
_exptl_crystal_size_rad          0.055
_refine_ls_number_reflns         124
_refine_ls_R_factor_obs          0.022
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.016
_reflns_number_observed          124
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1746.7(3)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_original_formula_sum        'Al4 Ga1 O12 Y3'
_cod_database_code               2003067
Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions
Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.; Acta Crystallographica Section B 55 (1999) 266–272; doi:10.1107/S0108768198012567

data_2003068
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {\/leq} <i>x</i> {\/leq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al3 Ga2 O12 Y3'
_chemical_formula_weight         679.089
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.0926(9)
_cell_length_b                   12.0926(9)
_cell_length_c                   12.0926(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1768.3(2)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_number            3359
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    26.85
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    5.10
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2512
_exptl_crystal_size_rad          0.105
_refine_ls_number_reflns         144
_refine_ls_R_factor_obs          0.018
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.017
_reflns_number_observed          144
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1768.3(4)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_database_code               2003068
Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions
Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.; Acta Crystallographica Section B 55 (1999) 266–272; doi:10.1107/S0108768198012567

data_2003069
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {\/leq} <i>x</i> {\/leq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al2 Ga3 O12 Y3'
_chemical_formula_weight         721.827
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.1552(6)
_cell_length_b                   12.1552(6)
_cell_length_c                   12.1552(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1795.92(15)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_number            3400
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    29.43
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    5.34
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2656
_exptl_crystal_size_rad          0.070
_refine_ls_number_reflns         184
_refine_ls_R_factor_obs          0.018
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.013
_reflns_number_observed          184
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1795.9(3)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_database_code               2003069
Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions
Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.; Acta Crystallographica Section B 55 (1999) 266–272; doi:10.1107/S0108768198012567

data_2003070
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {\/leq} <i>x</i> {\/leq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al Ga4 O12 Y3'
_chemical_formula_weight         764.565
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.2123(8)
_cell_length_b                   12.2123(8)
_cell_length_c                   12.2123(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1821.3(2)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_number            3074
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    31.97
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    5.58
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2800
_exptl_crystal_size_rad          0.073
_refine_ls_number_reflns         159
_refine_ls_R_factor_obs          0.014
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.009
_reflns_number_observed          159
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1821.3(4)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_original_formula_sum        'Al1 Ga4 O12 Y3'
_cod_database_code               2003070
Superstructure Determination of PbZrO~3~
Yamasaki, K.; Soejima, Y.; Acta Crystallographica Section B 54 (1998) 524–530; doi:10.1107/S0108768197018466

data_2003071
_publ_section_title
;
 Superstructure Determination of PbZrO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              524
_journal_page_last               530
_journal_paper_doi               10.1107/S0108768197018466
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_type_scat_source
'International Tables for Crystallography (1992, Vol. C)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8884(19)
_cell_length_b                   11.771(4)
_cell_length_c                   8.226(3)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    300
_cell_measurement_theta_max      30
_cell_measurement_theta_min      28
_cell_volume                     570.2(3)
_diffrn_measurement_device       'Vertical four-circle'
_diffrn_measurement_method       w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2003
_diffrn_reflns_theta_max         19.2
_diffrn_standards_interval_time  50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    12.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    8.07
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.19
_refine_diff_density_min         -4.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.060
_refine_ls_number_parameters     21
_refine_ls_number_reflns         335
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          335
_reflns_number_total             2003
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            oh0059.cif
_cod_data_source_block           oh0059a
_cod_original_cell_volume        570.14
_cod_original_formula_sum        'Pb1 Zr1 O3'
_cod_database_code               2003071
Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~
Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S; Acta Crystallographica Section B 55 (1999) 157–164; doi:10.1107/S0108768198011148

data_2003077
_publ_section_title
;
 Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               164
_journal_paper_doi               10.1107/S0108768198011148
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Bi7 O18 Ta3'
_chemical_formula_weight         2293.71
_chemical_name_systematic
;
bismuth tantalum oxide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.2375(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   34.0084(9)
_cell_length_b                   7.6069(2)
_cell_length_c                   6.63644(17)
_cell_measurement_temperature    293
_cell_volume                     1620.97(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '3He gas and ZnS scintillation counters'
_diffrn_measurement_method       time-of-flight
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_refine_ls_goodness_of_fit_all   5.41
_refine_ls_number_parameters     116
_cod_data_source_file            os0006.cif
_cod_data_source_block           pow
_cod_original_cell_volume        1620.94(7)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Bi7 Ta3 O18'
_cod_database_code               2003077
Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data
Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.; Acta Crystallographica Section B 55 (1999) 306–312; doi:10.1107/S0108768198014086

data_2003105
_publ_section_title
;
 Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder
 diffraction data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              306
_journal_page_last               312
_journal_paper_doi               10.1107/S0108768198014086
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Bi14 O24 W'
_chemical_formula_weight         3493.57
_chemical_name_systematic
;
bismuth tungsten oxide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.71083(4)
_cell_length_b                   8.71083
_cell_length_c                   17.32202(10)
_cell_measurement_temperature    293
_cell_volume                     1314.370(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '6Li-doped glass scintillar'
_diffrn_measurement_method       time-of-flight
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_refine_ls_goodness_of_fit_all   2.71
_refine_ls_number_parameters     56
_cod_data_source_file            os0017.cif
_cod_data_source_block           W
_cod_original_cell_volume        1314.369(11)
_cod_original_formula_sum        Bi14WO24
_cod_database_code               2003105
Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data
Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.; Acta Crystallographica Section B 55 (1999) 306–312; doi:10.1107/S0108768198014086

data_2003106
_publ_section_title
;
 Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder
 diffraction data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              306
_journal_page_last               312
_journal_paper_doi               10.1107/S0108768198014086
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Bi14 Mo O24'
_chemical_formula_weight         3405.66
_chemical_name_systematic
;
bismuth tungsten oxide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.70839(4)
_cell_length_b                   8.70839
_cell_length_c                   17.31634(14)
_cell_measurement_temperature    293
_cell_volume                     1313.203(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '3He gas and ZnS scintillation counters'
_diffrn_measurement_method       time-of-flight
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_refine_ls_goodness_of_fit_all   2.59
_refine_ls_number_parameters     56
_cod_data_source_file            os0017.cif
_cod_data_source_block           Mo
_cod_original_cell_volume        1313.202(14)
_cod_original_formula_sum        Bi14MoO24
_cod_database_code               2003106
Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium
Robert E. Dinnebier; Acta Crystallographica Section B 55 (1999) 35–44; doi:10.1107/S0108768198007009

data_2003109
_publ_section_title
;
 Disorder determined by high-resolution powder diffraction: structure
 of pentamethylcyclopentadienyllithium
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              35
_journal_page_last               44
_journal_paper_doi               10.1107/S0108768198007009
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C10 H15 Li'
_chemical_formula_weight         142.17
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.7711(5)
_cell_length_b                   14.7711(5)
_cell_length_c                   3.82206(6)
_cell_measurement_temperature    293
_cell_volume                     722.19(4)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84979
_exptl_crystal_density_diffrn    0.980
_cod_data_source_file            se0236.cif
_cod_data_source_block           Model
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-07-04
;
_cod_database_code               2003109