LMucko/crystallography-open-database huggingface dataset:
PARASHIFT Probes: Solution NMR and X-ray Structural Studies of Macrocyclic Ytterbium and Yttrium Complexes
Mason, Kevin; Rogers, Nicola J.; Suturina, Elizaveta A.; Kuprov, Ilya; Aguilar, Juan A.; Batsanov, Andrei S.; Yufit, Dmitry S.; Parker, David; Inorganic Chemistry 56 (2017) 4028–4038; doi:10.1021/acs.inorgchem.6b02291

data_1545570
_publ_section_title
;
 PARASHIFT Probes: Solution NMR and X-ray Structural Studies of
 Macrocyclic Ytterbium and Yttrium Complexes
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4028
_journal_page_last               4038
_journal_paper_doi               10.1021/acs.inorgchem.6b02291
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C24 H36 N5 O6 Yb, 2(C H4 O), H2 O'
_chemical_formula_sum            'C26 H46 N5 O9 Yb'
_chemical_formula_weight         745.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-05-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.464(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4135(7)
_cell_length_b                   16.7937(9)
_cell_length_c                   14.9527(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.43
_cell_volume                     2932.6(3)
_cod_data_source_file            ic6b02291_si_002.cif
_cod_data_source_block           16srv180
_cod_database_code               1545570
_shelx_shelxl_version_number     2014/7
Solid State Lithium Cyanocobaltates with a High Capacity for Reversible Dioxygen Binding: Synthesis, Reactivity, and Structures
Dorai Ramprasad; Guido P. Pez; Brian H. Toby; Thomas J. Markley; Ronald M. Pearlstein; Journal of the American Chemical Society 117 (1995) 10694–10701; doi:10.1021/ja00148a011

data_4125867
_publ_section_title
;
 Solid State Lithium Cyanocobaltates with a High Capacity for Reversible
 Dioxygen Binding: Synthesis, Reactivity, and Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10694
_journal_page_last               10701
_journal_paper_doi               10.1021/ja00148a011
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'C11 H14 Co Li3 N7 O2'
_chemical_formula_weight         356.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.778(26)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.4455(8)
_cell_length_b                   8.4217(4)
_cell_length_c                   14.1511(8)
_cell_volume                     1823.8(2)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.29945
_pd_proc_ls_prof_R_factor        0.0692
_pd_proc_ls_prof_wR_expected     0.0685
_pd_proc_ls_prof_wR_factor       0.0892
_refine_ls_goodness_of_fit_ref   1.728
_refine_ls_number_reflns         531
_refine_ls_R_I_factor            0.0514
_cod_data_source_file            JASC-1995-117-10694-10701-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
No H atomic coordinate in the paper
;
_cod_original_cell_volume        1823.81(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4125867
The structures of m-cyanoaniline and p-cyanoaniline
Merlino, Stefano; Sartori, Franco; Acta Crystallographica Section B 38 (1982) 1476–1480; doi:10.1107/S0567740882006177

data_2108038
_publ_section_title
;
 The structures of m-cyanoaniline and p-cyanoaniline
;
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1476
_journal_page_last               1480
_journal_paper_doi               10.1107/S0567740882006177
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C7 H6 N2'
_chemical_formula_weight         118.14
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.27(1)
_cell_length_b                   16.94(2)
_cell_length_c                   4.89(1)
_cell_volume                     685.1(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.59
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_F_000             248
_refine_ls_number_reflns         548
_refine_ls_R_factor_gt           0.065
_cod_data_source_file            Acta-Cryst-1982-B38-1476-1480-1.cif
_cod_data_source_block           MCA
_cod_original_formula_sum        'H6 C7 N2'
_cod_database_code               2108038
The structures of m-cyanoaniline and p-cyanoaniline
Merlino, Stefano; Sartori, Franco; Acta Crystallographica Section B 38 (1982) 1476–1480; doi:10.1107/S0567740882006177

data_2108039
_publ_section_title
;
 The structures of m-cyanoaniline and p-cyanoaniline
;
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1476
_journal_page_last               1480
_journal_paper_doi               10.1107/S0567740882006177
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C7 H6 N2'
_chemical_formula_weight         118.14
_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
_cell_angle_beta                 102.0(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.35(1)
_cell_length_b                   5.56(1)
_cell_length_c                   16.10(2)
_cell_volume                     643.6(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_F_000             248
_refine_ls_number_reflns         768
_refine_ls_R_factor_gt           0.068
_cod_data_source_file            Acta-Cryst-1982-B38-1476-1480-2.cif
_cod_data_source_block           pCA
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H6 C7 N2'
_cod_database_code               2108039
Mn2+ doped CdAl2O4 phosphors with new structure and special fluorescence properties: experimental and theoretical analysis
Ran, Weiguang; Wang, Lili; Liu, Qingzhi; Liu, Guangzeng; Qu, Dan; Pan, Xiaohua; Shi, Jinsheng; RSC Adv. 7 (2017) 17612–; doi:10.1039/C7RA01623A

data_7227916
_publ_section_title
;
 Mn2+ doped CdAl2O4 phosphors with new structure and special fluorescence
 properties: experimental and theoretical analysis
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17612
_journal_paper_doi               10.1039/C7RA01623A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Al2 Cd O4'
_chemical_formula_weight         230.370
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2015-10-27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            18
_cell_length_a                   14.2210(1)
_cell_length_b                   14.2210
_cell_length_c                   9.5733(1)
_cell_volume                     1676.69(2)
_cod_data_source_file            c7ra01623a2.cif
_cod_data_source_block           2_phase_1
_cod_original_cell_volume        1676.7(0)
_cod_original_sg_symbol_Hall     -R_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7227916
A New Mixed Framework Compound with Corrugated [Si6O15] Layers: K2TiSi6O15
Xiaodong Zou; Mike S. Dadachov; Journal of Solid State Chemistry 156 (2001) 135–142; doi:10.1006/jssc.2000.8972

data_1545624
_publ_section_title
;
 A New Mixed Framework Compound with Corrugated [Si6O15] Layers:
 K2TiSi6O15
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1006/jssc.2000.8972
_journal_volume                  156
_journal_year                    2001
_chemical_formula_moiety         'O15 Si6 Ti, 2(K)'
_chemical_formula_sum            'K2 O15 Si6 Ti'
_chemical_formula_weight         534.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.25(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.916(3)
_cell_length_b                   12.812(3)
_cell_length_c                   7.661(2)
_cell_volume                     651.7(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.938
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_F_000             528
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2565
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0765
_cod_data_source_file            JSSC-2001-156-135-142.cif
_cod_data_source_block           K2TiSi6O15
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1545624
New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1, M2 = Ca, Sr, Ba)
Matthias Weil; Erich Zobetz; Franz Werner; Frank Kubel; Solid State Sciences 3 (2001) 441–453; doi:10.1016/S1293-2558(01)01165-7

data_1545625
_publ_section_title
;
 New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1,
 M2 = Ca, Sr, Ba)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              441
_journal_page_last               453
_journal_paper_doi               10.1016/S1293-2558(01)01165-7
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'Al2 F10, 2(Sr)'
_chemical_formula_sum            'Al F5 Sr'
_chemical_formula_weight         209.60
_chemical_name_common            Alpha-prime-SrAlF5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 94.158(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.9574(5)
_cell_length_b                   7.4614(4)
_cell_length_c                   10.7212(6)
_cell_volume                     714.66(7)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    14.38
_exptl_crystal_density_diffrn    3.896
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1682
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_ref         0.045
_cod_data_source_file            Solid-State-Sciences-2001-3-441-453-1.cif
_cod_data_source_block           alpha-prime-SrAlF5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1545625
New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1, M2 = Ca, Sr, Ba)
Matthias Weil; Erich Zobetz; Franz Werner; Frank Kubel; Solid State Sciences 3 (2001) 441–453; doi:10.1016/S1293-2558(01)01165-7

data_1545626
_publ_section_title
;
 New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1,
 M2 = Ca, Sr, Ba)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              441
_journal_page_last               453
_journal_paper_doi               10.1016/S1293-2558(01)01165-7
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'Al3 F15, Al F5, 2.7(Sr), 1.3(Ca)'
_chemical_formula_sum            'Al Ca0.33 F5 Sr0.67'
_chemical_formula_weight         194.11
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            64
_cell_length_a                   19.7345(3)
_cell_length_b                   19.7345(3)
_cell_length_c                   14.1982(2)
_cell_volume                     5529.50(14)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    11.35
_exptl_crystal_density_diffrn    3.731
_exptl_crystal_F_000             5770
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2150
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_ref         0.099
_cod_data_source_file            Solid-State-Sciences-2001-3-441-453-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1545626
New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1, M2 = Ca, Sr, Ba)
Matthias Weil; Erich Zobetz; Franz Werner; Frank Kubel; Solid State Sciences 3 (2001) 441–453; doi:10.1016/S1293-2558(01)01165-7

data_1545627
_publ_section_title
;
 New alkaline earth aluminium fluorides with the formula (M1, M2)AlF5 (M1,
 M2 = Ca, Sr, Ba)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              441
_journal_page_last               453
_journal_paper_doi               10.1016/S1293-2558(01)01165-7
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'Al F5, Al2 F10, 3(Ba)'
_chemical_formula_sum            'Al Ba F5'
_chemical_formula_weight         259.32
_chemical_name_common            delta-BaAlF5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.365(2)
_cell_angle_beta                 88.525(2)
_cell_angle_gamma                88.183(2)
_cell_formula_units_Z            6
_cell_length_a                   5.2146(7)
_cell_length_b                   7.3933(10)
_cell_length_c                   14.946(2)
_cell_volume                     565.92(13)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.75
_exptl_crystal_density_diffrn    4.565
_exptl_crystal_F_000             684
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3092
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_ref         0.089
_cod_data_source_file            Solid-State-Sciences-2001-3-441-453-3.cif
_cod_data_source_block           '"'
_cod_database_code               1545627
Crystal structures and magnetic properties of BaTiF5 and CaTiF5
Eicher, S. M.; Greedan, J. E.; Journal of Solid State Chemistry 52 (1984) 12–21; doi:10.1016/0022-4596(84)90193-2

data_1545628
_publ_section_title
;
 Crystal structures and magnetic properties of BaTiF5 and CaTiF5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               21
_journal_paper_doi               10.1016/0022-4596(84)90193-2
_journal_volume                  52
_journal_year                    1984
_chemical_formula_moiety         '2(F17 Ti3), F20 Ti2, 8(Ba)'
_chemical_formula_sum            'Ba F5 Ti'
_chemical_formula_weight         280.23
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_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            16
_cell_length_a                   15.091(5)
_cell_length_b                   15.091(5)
_cell_length_c                   7.670(3)
_cell_volume                     1746.8(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.2
_exptl_crystal_density_diffrn    4.26
_exptl_crystal_density_meas      4.20
_refine_ls_number_reflns         1084
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0355
_cod_data_source_file            JSSC-1984-52-12-21-1.cif
_cod_data_source_block           BaTiF5
_cod_original_cell_volume        1746.8(13)
_cod_database_code               1545628
Crystal structures and magnetic properties of BaTiF5 and CaTiF5
Eicher, S. M.; Greedan, J. E.; Journal of Solid State Chemistry 52 (1984) 12–21; doi:10.1016/0022-4596(84)90193-2

data_1545629
_publ_section_title
;
 Crystal structures and magnetic properties of BaTiF5 and CaTiF5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               21
_journal_paper_doi               10.1016/0022-4596(84)90193-2
_journal_volume                  52
_journal_year                    1984
_chemical_formula_sum            'Ca F5 Ti'
_chemical_formula_weight         182.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 115.16(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.080(4)
_cell_length_b                   6.614(2)
_cell_length_c                   7.696(3)
_cell_volume                     418.3(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.258
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_density_meas      2.66
_exptl_crystal_F_000             348
_refine_ls_number_reflns         463
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_gt          0.0211
_cod_data_source_file            JSSC-1984-52-12-21-2.cif
_cod_data_source_block           CaTiF5
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               1545629
Structure determination of KLaNb2O7 exhibiting ion exchange ability by X-ray powder diffraction
Sato, M.; Abo, J.; Jin, T.; Ohta, M.; Solid State Ionics 51 (1992) 85–89; doi:10.1016/0167-2738(92)90348-S

data_1545643
_publ_section_title
;
 Structure determination of KLaNb2O7 exhibiting ion exchange ability by
 X-ray powder diffraction
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              85
_journal_page_last               89
_journal_paper_doi               10.1016/0167-2738(92)90348-S
_journal_volume                  51
_journal_year                    1992
_chemical_formula_sum            'K La Nb2 O7'
_chemical_formula_weight         475.812
_space_group_IT_number           21
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      21
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.9060(1)
_cell_length_b                   21.6030(7)
_cell_length_c                   3.8879(1)
_cell_volume                     328.066(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    4.809
_pd_proc_ls_prof_R_factor        0.0676
_pd_proc_ls_prof_wR_factor       0.0954
_refine_ls_number_parameters     33
_refine_ls_number_reflns         240
_refine_ls_R_Fsqd_factor         0.0152
_refine_ls_R_I_factor            0.0290
_cod_data_source_file            Solid-State-Ionics-1992-51-85-89.cif
_cod_data_source_block           KLaNb2O7
_cod_database_code               1545643
Structure examination of NaLaNb2O7 synthesized by soft chemistry
Sato, M.; Abo, J.; Jin, T.; Solid State Ionics 57 (1992) 285–293; doi:10.1016/0167-2738(92)90160-Q

data_1545644
_publ_section_title
;
 Structure examination of NaLaNb2O7 synthesized by soft chemistry
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              285
_journal_page_last               293
_journal_paper_doi               10.1016/0167-2738(92)90160-Q
_journal_volume                  57
_journal_year                    1992
_chemical_formula_sum            'La Na Nb2 O7'
_chemical_formula_weight         459.704
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.9022(1)
_cell_length_b                   3.9022(1)
_cell_length_c                   21.1826(8)
_cell_volume                     322.551(17)
_diffrn_ambient_temperature      573
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    4.667
_pd_proc_ls_prof_R_factor        0.0852
_pd_proc_ls_prof_wR_factor       0.1199
_refine_ls_number_parameters     27
_refine_ls_number_reflns         147
_refine_ls_R_Fsqd_factor         0.0240
_refine_ls_R_I_factor            0.0423
_cod_data_source_file            Solid-State-Ionics-1992-57-285-293-1.cif
_cod_data_source_block           NaLaNb2O7
_cod_original_cell_volume        322.55(2)
_cod_original_formula_sum        'Na La Nb2 O7'
_cod_database_code               1545644