LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of the distorted perovskite Sr0.97NbO3 determined by high resolution powder neutron diffraction
Peng, N. H.; Irvine, J. T. S.; Fitzgerald, A. G.; Journal of Materials Chemistry 8 (1998) 1033–1038; doi:10.1039/a708290h

data_6000645
_publ_section_title
;
 Synthesis and crystal structure of the distorted perovskite Sr0.97NbO3
 determined by high resolution powder neutron diffraction
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1033
_journal_page_last               1038
_journal_paper_doi               10.1039/a708290h
_journal_volume                  8
_journal_year                    1998
_chemical_formula_sum            'Nb O3 Sr0.97'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.6881
_cell_length_b                   5.6821
_cell_length_c                   8.0566
_cell_volume                     260.39
_cod_database_code               6000645
Structure of Na3Fe(PO4)(2) from powder X-ray data
Belkhiria, M. S.; Laaribi, S.; Amara, A. B.; Ben, Amara M; Annales de Chimie Science des Matériaux 23 (1998) 117–120; doi:10.1016/S0151-9107(98)80036-6

data_6000646
_publ_section_title
;
 Structure of Na3Fe(PO4)(2) from powder X-ray data
;
_journal_issue                   1-2
_journal_name_full               'Annales de Chimie Science des Mat\'eriaux'
_journal_page_first              117
_journal_page_last               120
_journal_paper_doi               10.1016/S0151-9107(98)80036-6
_journal_volume                  23
_journal_year                    1998
_chemical_formula_sum            'Fe Na3 O8 P2'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.434
_cell_angle_gamma                90.000
_cell_length_a                   9.0637
_cell_length_b                   5.0281
_cell_length_c                   13.8581
_cell_volume                     631.36
_cod_database_code               6000646
Studies on divalent thulium ternary iodide
Wang, S. H.; Wang, M. T.; Gaodeng Xuexiao Huaxue Xuebao 19 (1998) 335–339; doi:

data_6000647
_publ_section_title
;
 Studies on divalent thulium ternary iodide
;
_journal_coden_ASTM              KTHPDM
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  19
_journal_year                    1998
_chemical_formula_sum            'Cs I3 Tm'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6890
_cell_length_b                   12.3390
_cell_length_c                   8.5650
_cell_volume                     918.28
_cod_database_code               6000647
Studies on divalent thulium ternary iodide
Wang, S. H.; Wang, M. T.; Gaodeng Xuexiao Huaxue Xuebao 19 (1998) 335–339; doi:

data_6000648
_publ_section_title
;
 Studies on divalent thulium ternary iodide
;
_journal_coden_ASTM              KTHPDM
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  19
_journal_year                    1998
_chemical_formula_sum            'I3 Rb Tm'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.3810
_cell_length_b                   4.6860
_cell_length_c                   17.2560
_cell_volume                     839.42
_cod_database_code               6000648
Studies on divalent thulium ternary iodide
Wang, S. H.; Wang, M. T.; Gaodeng Xuexiao Huaxue Xuebao 19 (1998) 335–339; doi:

data_6000649
_publ_section_title
;
 Studies on divalent thulium ternary iodide
;
_journal_coden_ASTM              KTHPDM
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  19
_journal_year                    1998
_chemical_formula_sum            'I3 K Tm'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.5760
_cell_length_b                   15.1330
_cell_length_c                   11.6790
_cell_volume                     808.75
_cod_database_code               6000649
Studies on divalent thulium ternary iodide
Wang, S. H.; Wang, M. T.; Gaodeng Xuexiao Huaxue Xuebao 19 (1998) 335–339; doi:

data_6000650
_publ_section_title
;
 Studies on divalent thulium ternary iodide
;
_journal_coden_ASTM              KTHPDM
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  19
_journal_year                    1998
_chemical_formula_sum            'I6 Rb4 Tm'
_space_group_name_H-M_alt        'R -3 c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.1714
_cell_length_b                   14.1714
_cell_length_c                   17.4700
_cell_volume                     3038.43
_cod_database_code               6000650
Studies on divalent thulium ternary iodide
Wang, S. H.; Wang, M. T.; Gaodeng Xuexiao Huaxue Xuebao 19 (1998) 335–339; doi:

data_6000651
_publ_section_title
;
 Studies on divalent thulium ternary iodide
;
_journal_coden_ASTM              KTHPDM
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  19
_journal_year                    1998
_chemical_formula_sum            'Cs4 I6 Tm'
_space_group_name_H-M_alt        'R -3 c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.5160
_cell_length_b                   14.5160
_cell_length_c                   18.2920
_cell_volume                     3338.00
_cod_database_code               6000651
Sulfide chlorides (MSCl) of the light lanthanides (M = La-Pr)
Lissner, Falk; Schleid, Thomas; Zeitschrift Für Anorganische Und Allgemeine Chemie 624 (1998) 452–456; doi:10.1002/(SICI)1521-3749(199803)624:3<452::AID-ZAAC452>3.0.CO;2-A

data_6000652
_publ_section_title
;
 Sulfide chlorides (MSCl) of the light lanthanides (M = La-Pr)
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   3
_journal_name_full
;
 Zeitschrift F\"ur Anorganische Und Allgemeine Chemie
;
_journal_page_first              452
_journal_page_last               456
_journal_paper_doi
10.1002/(SICI)1521-3749(199803)624:3<452::AID-ZAAC452>3.0.CO;2-A
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'Cl La S'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   6.8022(5)
_cell_length_b                   7.0526(7)
_cell_length_c                   42.0370(3)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    35
_cell_measurement_wavelength     1.5405
_cell_volume                     2016.65
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens-Stoe AED2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_exptl_crystal_F_000             2160
_refine_ls_R_factor_all          0.069
_refine_ls_R_I_factor            0.087
_refine_ls_weighting_details     'w = 0.724\s(F~o~)^-2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.043
_reflns_number_gt                1590
_reflns_number_total             1714
_reflns_threshold_expression     '|F~o~| > 2\s(F~o~)'
_cod_depositor_comments
;
 Adding the atomic coordinates, anisotropic parameter values, R factor values
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-07-29
;
_cod_database_code               6000652
A fluoride phosphate of manganese(III) with unusual layer structure: Na-7[Mn5F13(PO4)(3)(H2O)(3)]
Stief, R.; Frommen, C.; Pebler, J.; Massa, W.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 624 (1998) 461–468; doi:10.1002/(SICI)1521-3749(199803)624:3<461::AID-ZAAC461>3.0.CO;2-A

data_6000653
_publ_section_title
;
 A fluoride phosphate of manganese(III) with unusual layer structure:
 Na-7[Mn5F13(PO4)(3)(H2O)(3)]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              461
_journal_page_last               468
_journal_paper_doi
10.1002/(SICI)1521-3749(199803)624:3<461::AID-ZAAC461>3.0.CO;2-A
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'F13 H6 Mn5 Na7 O15 P3'
_space_group_name_H-M_alt        'P -3 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.5500
_cell_length_b                   10.5500
_cell_length_c                   23.1400
_cell_volume                     2230.48
_cod_database_code               6000653
A fluoride phosphate of manganese(III) with unusual layer structure: Na-7[Mn5F13(PO4)(3)(H2O)(3)]
Stief, R.; Frommen, C.; Pebler, J.; Massa, W.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 624 (1998) 461–468; doi:10.1002/(SICI)1521-3749(199803)624:3<461::AID-ZAAC461>3.0.CO;2-A

data_6000654
_publ_section_title
;
 A fluoride phosphate of manganese(III) with unusual layer structure:
 Na-7[Mn5F13(PO4)(3)(H2O)(3)]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              461
_journal_page_last               468
_journal_paper_doi
10.1002/(SICI)1521-3749(199803)624:3<461::AID-ZAAC461>3.0.CO;2-A
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'F13 H6 Mn5 Na7 O15 P3'
_space_group_name_H-M_alt        'P -3 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.5250
_cell_length_b                   10.5250
_cell_length_c                   23.0420
_cell_volume                     2210.52
_diffrn_ambient_temperature      150
_cod_database_code               6000654
Preparation and characterization of a new 3-dimensional zirconium hydrogen phosphate, tau-Zr(HPO4)(2). Determination of the complete crystal structure combining synchrotron x-ray single-crystal diffraction and neutron powder diffraction
Andersen, A. M. K.; Norby, P.; Hanson, J. C.; Vogt, T.; Inorganic Chemistry 37 (1998) 876–881; doi:10.1021/ic971060h

data_6000655
_publ_section_title
;
 Preparation and characterization of a new 3-dimensional zirconium
 hydrogen phosphate, tau-Zr(HPO4)(2). Determination of the complete
 crystal structure combining synchrotron x-ray single-crystal diffraction
 and neutron powder diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              876
_journal_page_last               881
_journal_paper_doi               10.1021/ic971060h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'H2 O8 P2 Zr'
_space_group_name_H-M_alt        'I 41 c d'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.2590
_cell_length_b                   11.2590
_cell_length_c                   10.7640
_cell_volume                     1364.50
_cod_database_code               6000655
Preparation, crystal structure and magnetic properties of the uranium nickel phosphides UNi3P2, UNi4P2, U6Ni20P13 and U2Ni12P7
Ebel, T.; Albering, J. H.; Jeitschko, W.; Journal of Alloys and Compounds 266 (1998) 71–76; doi:10.1016/S0925-8388(97)00513-6

data_6000656
_publ_section_title
;
 Preparation, crystal structure and magnetic properties of the uranium
 nickel phosphides UNi3P2, UNi4P2, U6Ni20P13 and U2Ni12P7
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              71
_journal_page_last               76
_journal_paper_doi               10.1016/S0925-8388(97)00513-6
_journal_volume                  266
_journal_year                    1998
_chemical_formula_sum            'Ni4 P2 U'
_space_group_name_H-M_alt        'P 42/m n m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0767
_cell_length_b                   7.0767
_cell_length_c                   3.6558
_cell_volume                     183.08
_cod_database_code               6000656
Phase transitions in the ionic conductor Li2UBr6 studied by neutron diffraction
Maletka, K.; Ressouche, E.; Rundlof, H.; Tellgren, R.; Delaplane, R.; Szczepaniak, W.; Zablocka-Malicka, M.; Solid State Ionics 106 (1998) 55–69; doi:10.1016/S0167-2738(97)00480-3

data_6000657
_publ_section_title
;
 Phase transitions in the ionic conductor Li2UBr6 studied by neutron
 diffraction
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              55
_journal_page_last               69
_journal_paper_doi               10.1016/S0167-2738(97)00480-3
_journal_volume                  106
_journal_year                    1998
_chemical_formula_sum            'Br6 Li2 U'
_space_group_name_H-M_alt        'P -3 1 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.8893
_cell_length_b                   6.8893
_cell_length_c                   12.6462
_cell_volume                     519.81
_cod_database_code               6000657
Magnetic ordering of Fe and Tb in the ab initio determined FeRGe2O7 structure (R = Y, Tb)
Cascales, C.; Bucio, L.; Puebla, E. G.; Rasines, I.; Fernandez-Diaz, M. T.; Physical Review B 57 (1998) 5240–5249; doi:10.1103/PhysRevB.57.5240

data_6000658
_publ_section_title
;
 Magnetic ordering of Fe and Tb in the ab initio determined FeRGe2O7
 structure (R = Y, Tb)
;
_journal_name_full               'Physical Review B'
_journal_page_first              5240
_journal_page_last               5249
_journal_paper_doi               10.1103/PhysRevB.57.5240
_journal_volume                  57
_journal_year                    1998
_chemical_formula_sum            'Fe Ge2 O7 Y'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.761
_cell_angle_gamma                90.000
_cell_length_a                   9.6552
_cell_length_b                   8.5197
_cell_length_c                   6.6746
_cell_volume                     539.39
_cod_database_code               6000658
Magnetic ordering of Fe and Tb in the ab initio determined FeRGe2O7 structure (R = Y, Tb)
Cascales, C.; Bucio, L.; Puebla, E. G.; Rasines, I.; Fernandez-Diaz, M. T.; Physical Review B 57 (1998) 5240–5249; doi:10.1103/PhysRevB.57.5240

data_6000659
_publ_section_title
;
 Magnetic ordering of Fe and Tb in the ab initio determined FeRGe2O7
 structure (R = Y, Tb)
;
_journal_name_full               'Physical Review B'
_journal_page_first              5240
_journal_page_last               5249
_journal_paper_doi               10.1103/PhysRevB.57.5240
_journal_volume                  57
_journal_year                    1998
_chemical_formula_sum            'Fe Ge2 O7 Tb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.377
_cell_angle_gamma                90.000
_cell_length_a                   9.6388
_cell_length_b                   8.4789
_cell_length_c                   6.7383
_cell_volume                     541.69
_cod_database_code               6000659
The synthesis, structure, and bonding of Sc8Te3 and Y8Te3. Cooperative matrix and bonding effects in the solid state
Maggard, P. A.; Corbett, J. D.; Inorganic Chemistry 37 (1998) 814–820; doi:10.1021/ic971107z

data_6000660
_publ_section_title
;
 The synthesis, structure, and bonding of Sc8Te3 and Y8Te3. Cooperative
 matrix and bonding effects in the solid state
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              814
_journal_page_last               820
_journal_paper_doi               10.1021/ic971107z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Sc8 Te3'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 122.510
_cell_angle_gamma                90.000
_cell_length_a                   28.8420
_cell_length_b                   3.8517
_cell_length_c                   22.3520
_cell_volume                     2093.99
_cod_database_code               6000660
The synthesis, structure, and bonding of Sc8Te3 and Y8Te3. Cooperative matrix and bonding effects in the solid state
Maggard, P. A.; Corbett, J. D.; Inorganic Chemistry 37 (1998) 814–820; doi:10.1021/ic971107z

data_6000661
_publ_section_title
;
 The synthesis, structure, and bonding of Sc8Te3 and Y8Te3. Cooperative
 matrix and bonding effects in the solid state
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              814
_journal_page_last               820
_journal_paper_doi               10.1021/ic971107z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Te3 Y8'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 122.800
_cell_angle_gamma                90.000
_cell_length_a                   31.1530
_cell_length_b                   4.0703
_cell_length_c                   24.3750
_cell_volume                     2598.03
_cod_database_code               6000661
U(UO2)((PO4)2, a new mixed-valence uranium orthophosphate - ab-initio structure determination from powder diffraction data and optical and X-RAY photoelectro spectra
Benard, P.; Louer, D.; Dacheux, N.; Brandel, V.; Genet, M.; Chemistry of Materials 6 (1994) 1049–1058; doi:10.1021/cm00043a029

data_6000662
_publ_section_title
;
 U(UO2)((PO4)2, a new mixed-valence uranium orthophosphate - ab-initio
 structure determination from powder diffraction data and optical and
 X-RAY photoelectro spectra
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1049
_journal_page_last               1058
_journal_paper_doi               10.1021/cm00043a029
_journal_volume                  6
_journal_year                    1994
_chemical_formula_sum            'O10 P2 U2'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                102.622
_cell_angle_beta                 97.748
_cell_angle_gamma                102.459
_cell_length_a                   8.8212
_cell_length_b                   9.2173
_cell_length_c                   5.4772
_cell_volume                     416.53
_cod_database_code               6000662
The novel thiogermanate [(CH3)4N]4GE4S10 with a high cubic cell-volume - ab-initio structure determination from conventional X-ray-powder diffraction
Pivan, J. Y.; Achak, O.; Louer, M.; Louer, D.; Chemistry of Materials 6 (1994) 827–830; doi:10.1021/cm00042a021

data_6000663
_publ_section_title
;
 The novel thiogermanate [(CH3)4N]4GE4S10 with a high cubic cell-volume -
 ab-initio structure determination from conventional X-ray-powder
 diffraction
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              827
_journal_page_last               830
_journal_paper_doi               10.1021/cm00042a021
_journal_volume                  6
_journal_year                    1994
_chemical_formula_sum            'C16 H48 Ge4 N4 S10'
_space_group_name_H-M_alt        P43-n
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   19.5490
_cell_length_b                   19.5490
_cell_length_c                   19.5490
_cell_volume                     7470.91
_cod_database_code               6000663
Preparation and structure of CU-II(C2H5PO3) - structural transition between its hydrated and dehydrated forms
Lebideau, J.; Bujoli, B.; Jouanneaux, A.; Payen, C.; Palvadeau, P.; Rouxel, J.; Inorganic Chemistry 32 (1993) 4617–4620; doi:10.1021/ic00073a025

data_6000664
_publ_section_title
;
 Preparation and structure of CU-II(C2H5PO3) - structural transition
 between its hydrated and dehydrated forms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4617
_journal_page_last               4620
_journal_paper_doi               10.1021/ic00073a025
_journal_volume                  32
_journal_year                    1993
_chemical_formula_sum            'C2 H5 Cu O3 P'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.470
_cell_angle_gamma                90.000
_cell_length_a                   10.7773
_cell_length_b                   5.6960
_cell_length_c                   7.6273
_cell_volume                     466.80
_cod_database_code               6000664
Crystal-structure determination of lithium diborate hydrate, LIB2O3(OH).H2O, from X-ray-powder diffraction data collected with a curved position-sensitive detector
Louer, D.; Louer, M.; Touboul, M.; Journal of Applied Crystallography 25 (1992) 617–623; doi:10.1107/S0021889892004801

data_6000665
_publ_section_title
;
 Crystal-structure determination of lithium diborate hydrate,
 LIB2O3(OH).H2O, from X-ray-powder diffraction data collected with a
 curved position-sensitive detector
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              617
_journal_page_last               623
_journal_paper_doi               10.1107/S0021889892004801
_journal_volume                  25
_journal_year                    1992
_chemical_formula_sum            'B2 H3 Li O5'
_space_group_name_H-M_alt        'P n n a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.7984
_cell_length_b                   8.2759
_cell_length_c                   9.6138
_cell_volume                     779.59
_cod_database_code               6000665