LMucko/crystallography-open-database huggingface dataset:
Hydrothermal synthesis and structural characterization of (NH4)GaPO4F, KTP-type and (NH4)(2)Ga-2(PO4) (HPO4)F-3, pseudo-KTP-type
Loiseau, T.; Paulet, C.; Simon, N.; Munch, V.; Taulelle, F.; Ferey, G.; Chemistry of Materials 12 (2000) 1393–1399; doi:10.1021/cm991177z

data_6000516
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of (NH4)GaPO4F, 
 KTP-type and (NH4)(2)Ga-2(PO4) (HPO4)F-3, pseudo-KTP-type
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1393
_journal_page_last               1399
_journal_paper_doi               10.1021/cm991177z
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'F Ga H4 N O4 P'
_chemical_formula_weight         399.40
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.9207
_cell_length_b                   6.4400
_cell_length_c                   10.4147
_cell_measurement_temperature    303(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     866.60
_cod_database_code               6000516
Hydrothermal synthesis and structural characterization of (NH4)GaPO4F, KTP-type and (NH4)(2)Ga-2(PO4) (HPO4)F-3, pseudo-KTP-type
Loiseau, T.; Paulet, C.; Simon, N.; Munch, V.; Taulelle, F.; Ferey, G.; Chemistry of Materials 12 (2000) 1393–1399; doi:10.1021/cm991177z

data_6000517
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of (NH4)GaPO4F, 
 KTP-type and (NH4)(2)Ga-2(PO4) (HPO4)F-3, pseudo-KTP-type
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1393
_journal_page_last               1399
_journal_paper_doi               10.1021/cm991177z
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'F3 Ga2 H9 N2 O8 P2'
_chemical_formula_weight         418.40
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.4967
_cell_length_b                   7.7015
_cell_length_c                   9.8463
_cell_measurement_temperature    303(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     947.64
_cod_database_code               6000517
Hydrothermal synthesis (in water-dimethylformamide) and crystal structure of MIL-30, a new layered fluorinated gallium phosphate with 1,3-diaminopropane and dimethylamine as templates
Paulet, C.; Loiseau, T.; Ferey, G.; Journal of Materials Chemistry 10 (2000) 1225–1229; doi:10.1039/a909315j

data_6000518
_publ_section_title
;
 Hydrothermal synthesis (in water-dimethylformamide) and crystal structure
 of MIL-30, a new layered fluorinated gallium phosphate with
 1,3-diaminopropane and dimethylamine as templates
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1225
_journal_page_last               1229
_journal_paper_doi               10.1039/a909315j
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C5 H19 F3 Ga3 N3 O12 P3'
_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                   8.8107
_cell_length_b                   10.2258
_cell_length_c                   20.9082
_cell_volume                     1883.75
_cod_database_code               6000518
The solid-phases of deuterium sulfide by powder neutron-diffraction
Cockcroft, J. K.; Fitch, A. N.; Zeitschrift für Kristallographie 193 (1990) 1–19; doi:10.1524/zkri.1990.193.14.1

data_6000519
_publ_section_title
;
 The solid-phases of deuterium sulfide by powder neutron-diffraction
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   1-4
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              1
_journal_page_last               19
_journal_paper_doi               10.1524/zkri.1990.193.14.1
_journal_volume                  193
_journal_year                    1990
_chemical_formula_sum            'D2 S'
_space_group_name_H-M_alt        Fm3m
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.8486
_cell_length_b                   5.8486
_cell_length_c                   5.8486
_cell_volume                     200.06
_diffrn_ambient_temperature      160
_cod_database_code               6000519
The solid-phases of deuterium sulfide by powder neutron-diffraction
Cockcroft, J. K.; Fitch, A. N.; Zeitschrift für Kristallographie 193 (1990) 1–19; doi:10.1524/zkri.1990.193.14.1

data_6000520
_publ_section_title
;
 The solid-phases of deuterium sulfide by powder neutron-diffraction
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   1-4
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              1
_journal_page_last               19
_journal_paper_doi               10.1524/zkri.1990.193.14.1
_journal_volume                  193
_journal_year                    1990
_chemical_formula_sum            'D2 S'
_space_group_name_H-M_alt        Pa3
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.7647
_cell_length_b                   5.7647
_cell_length_c                   5.7647
_cell_volume                     191.57
_diffrn_ambient_temperature      120
_cod_database_code               6000520
The solid-phases of deuterium sulfide by powder neutron-diffraction
Cockcroft, J. K.; Fitch, A. N.; Zeitschrift für Kristallographie 193 (1990) 1–19; doi:10.1524/zkri.1990.193.14.1

data_6000521
_publ_section_title
;
 The solid-phases of deuterium sulfide by powder neutron-diffraction
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   1-4
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              1
_journal_page_last               19
_journal_paper_doi               10.1524/zkri.1990.193.14.1
_journal_volume                  193
_journal_year                    1990
_chemical_formula_sum            'D2 S'
_space_group_name_H-M_alt        'P b c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0760
_cell_length_b                   13.3801
_cell_length_c                   6.7215
_cell_volume                     366.57
_diffrn_ambient_temperature      1.5
_cod_database_code               6000521
Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods
Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.; Acta Crystallographica B 50 (1994) 31–41; doi:10.1107/S0108768193008754

data_6000522
_publ_section_title
;
 Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray
 powder diffraction, electron diffraction and ^29^Si MAS NMR methods
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              31
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768193008754
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'K2 Mg O12 Si5'
_space_group_name_H-M_alt        Ia3d
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.4190
_cell_length_b                   13.4190
_cell_length_c                   13.4190
_cell_volume                     2416.35
_cod_duplicate_entry             2101099
_cod_database_code               6000522
Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods
Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.; Acta Crystallographica B 50 (1994) 31–41; doi:10.1107/S0108768193008754

data_6000523
_publ_section_title
;
 Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray
 powder diffraction, electron diffraction and ^29^Si MAS NMR methods
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              31
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768193008754
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'K2 Mg O12 Si5'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.690
_cell_angle_gamma                90.000
_cell_length_a                   13.1680
_cell_length_b                   13.6520
_cell_length_c                   13.0720
_cell_volume                     2348.93
_cod_duplicate_entry             2101100
_cod_database_code               6000523
How to distinguish between monoclinic distortions of nasicon and Sc2 (WO4)3 structure types from X-ray-powder patterns - crystal-structure of Ni0.5Zr2(PO4)3
Jouanneaux, A.; Verbaere, A.; Piffard, Y.; Fitch, A. N.; Kinoshita, M.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 683–699; doi:

data_6000524
_publ_section_title
;
How to distinguish between monoclinic distortions of nasicon and Sc2
(WO4)3 structure types from X-ray-powder patterns - crystal-structure of
Ni0.5Zr2(PO4)3
;
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              683
_journal_page_last               699
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Ni0.5 O12 P3 Zr2'
_chemical_formula_weight         496.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90.55(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.388(1)
_cell_length_b                   8.9269(7)
_cell_length_c                   8.8449(7)
_cell_volume                     978.08(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.03202
_exptl_crystal_density_diffrn    3.373
_pd_proc_ls_prof_wR_expected     0.072
_pd_proc_ls_prof_wR_factor       0.113
_refine_ls_number_parameters     74
_refine_ls_number_reflns         602
_refine_ls_R_I_factor            0.059
_cod_data_source_file            EJSSIC-1991-28-683-699.cif
_cod_data_source_block           6000524
_cod_database_code               6000524
The structure of the calcined aluminophosphate AlPO(4)-5 determined by high-resolution X-ray and neutron powder diffraction
Mora, A. J.; Fitch, A. N.; Cole, M.; Goyal, R.; Jones, R. H.; Jobic, H.; Carr, S. W.; Journal of Materials Chemistry 6 (1996) 1831–1835; doi:10.1039/jm9960601831

data_6000525
_publ_section_title
;
 The structure of the calcined aluminophosphate AlPO(4)-5 determined by
 high-resolution X-ray and neutron powder diffraction
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1831
_journal_page_last               1835
_journal_paper_doi               10.1039/jm9960601831
_journal_volume                  6
_journal_year                    1996
_chemical_formula_sum            'Al O4 P'
_space_group_name_H-M_alt        'P c c 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.7940
_cell_length_b                   23.9000
_cell_length_c                   8.4168
_cell_volume                     2774.82
_cod_database_code               6000525
The structure of KUO2PO4.3D2O refined from neutron and synchrotron-radiation powder diffraction data
Fitch, A. N.; Cole, M.; Materials Research Bulletin 26 (1991) 407–414; doi:10.1016/0025-5408(91)90055-Q

data_6000526
_publ_section_title
;
 The structure of KUO2PO4.3D2O refined from neutron and
 synchrotron-radiation powder diffraction data
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              407
_journal_page_last               414
_journal_paper_doi               10.1016/0025-5408(91)90055-Q
_journal_volume                  26
_journal_year                    1991
_chemical_formula_sum            'D6 K O8 P U'
_space_group_name_H-M_alt        'P 4/n c c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9938
_cell_length_b                   6.9938
_cell_length_c                   17.7840
_cell_volume                     869.87
_cod_database_code               6000526
The crystal-structures of Ag~4~Ge~7~O~16~·6D~2~O and Na~3~(ND~4~)Ge~7~O~16~·6D~2~O refined from high-resolution synchrotron radiation and neutron powder diffraction data
Roberts, M. A.; Fitch, A. N.; Journal of Physics and Chemistry of Solids 52 (1991) 1209–1218; doi:10.1016/0022-3697(91)90195-6

data_6000527
_publ_section_title
;
 The crystal-structures of Ag~4~Ge~7~O~16~&#x00B7;6D~2~O and
 Na~3~(ND~4~)Ge~7~O~16~&#x00B7;6D~2~O refined from high-resolution synchrotron
 radiation and neutron powder diffraction data
;
_journal_issue                   10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1209
_journal_page_last               1218
_journal_paper_doi               10.1016/0022-3697(91)90195-6
_journal_volume                  52
_journal_year                    1991
_chemical_formula_sum            'Ag4 D12 Ge7 O22'
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'P 3* -2'
_space_group_name_H-M_alt        'R 3 m :R'
_cell_angle_alpha                88.81(6)
_cell_angle_beta                 88.81(6)
_cell_angle_gamma                88.81(6)
_cell_formula_units_Z            1
_cell_length_a                   7.762(8)
_cell_length_b                   7.762(8)
_cell_length_c                   7.762(8)
_cell_volume                     467.35
_pd_proc_ls_prof_wR_expected     0.057
_pd_proc_ls_prof_wR_factor       0.092
_refine_ls_R_I_factor            0.061
_cod_depositor_comments
;
 Normalising the occupancies reported by the authors by dividing them by the
 atom site symmetry multiplicities.

 Antanas Vaitkus,
 2018-07-04

 Adding atomic coordinates, atomic displacement parameter values, space group
 information, R-factor values and other additional information after consulting
 the original publication. It should be noted that some of the occupancy values
 reported by the authors exceed 1; these occupancies were most likely calculated
 by multiplying the site occupancy by the site symmetry multiplicity. The
 aforementioned occupancies were purposely not modified in this revision
 and will be changed in a separate commit.

 Antanas Vaitkus,
 2018-07-04
;
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               6000527
_cod_duplicate_entry 1532104
The crystal-structures of Ag~4~Ge~7~O~16~·6D~2~O and Na~3~(ND~4~)Ge~7~O~16~·6D~2~O refined from high-resolution synchrotron radiation and neutron powder diffraction data
Roberts, M. A.; Fitch, A. N.; Journal of Physics and Chemistry of Solids 52 (1991) 1209–1218; doi:10.1016/0022-3697(91)90195-6

data_6000528
_publ_section_title
;
 The crystal-structures of Ag~4~Ge~7~O~16~&#x00B7;6D~2~O and
 Na~3~(ND~4~)Ge~7~O~16~&#x00B7;6D~2~O refined from high-resolution synchrotron
 radiation and neutron powder diffraction data
;
_journal_issue                   10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1209
_journal_page_last               1218
_journal_paper_doi               10.1016/0022-3697(91)90195-6
_journal_volume                  52
_journal_year                    1991
_chemical_formula_sum            'D16 Ge7 N Na3 O22'
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'P 3* -2'
_space_group_name_H-M_alt        'R 3 m :R'
_cell_angle_alpha                88.77(5)
_cell_angle_beta                 88.77(5)
_cell_angle_gamma                88.77(5)
_cell_formula_units_Z            1
_cell_length_a                   7.769(6)
_cell_length_b                   7.769(6)
_cell_length_c                   7.769(6)
_cell_volume                     468.60
_pd_proc_ls_prof_wR_expected     0.036
_pd_proc_ls_prof_wR_factor       0.07
_refine_ls_R_I_factor            0.039
_cod_depositor_comments
;
 Normalising the occupancies reported by the authors by dividing them by the
 atom site symmetry multiplicities.

 Antanas Vaitkus,
 2018-07-04

 Adding atomic coordinates, atomic displacement parameter values, space group
 information, R-factor values and other additional information after consulting
 the original publication. It should be noted that some of the occupancy values
 reported by the authors exceed 1; these occupancies were most likely calculated
 by multiplying the site occupancy by the site symmetry multiplicity. The
 aforementioned occupancies were purposely not modified in this revision
 and will be changed in a separate commit.

 Antanas Vaitkus,
 2018-07-04
;
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               6000528
The crystal structures of hydrated and partially dehydrated M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction data using synchrotron radiation
Roberts, M. A.; Fitch, A. N.; Zeitschrift für Kristallographie 211 (1996) 378–387; doi:10.1524/zkri.1996.211.6.378

data_6000529
_publ_section_title
;
 The crystal structures of hydrated and partially dehydrated
 M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction
 data using synchrotron radiation
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   6
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              378
_journal_page_last               387
_journal_paper_doi               10.1524/zkri.1996.211.6.378
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Ge7 H7.2 K3 O19.1'
_space_group_name_H-M_alt        'I 2 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.3496
_cell_length_b                   15.3496
_cell_length_c                   15.3496
_cell_volume                     3616.52
_cod_database_code               6000529
The crystal structures of hydrated and partially dehydrated M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction data using synchrotron radiation
Roberts, M. A.; Fitch, A. N.; Zeitschrift für Kristallographie 211 (1996) 378–387; doi:10.1524/zkri.1996.211.6.378

data_6000530
_publ_section_title
;
 The crystal structures of hydrated and partially dehydrated
 M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction
 data using synchrotron radiation
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   6
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              378
_journal_page_last               387
_journal_paper_doi               10.1524/zkri.1996.211.6.378
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Ge7 H7.2 O19.1 Rb3'
_space_group_name_H-M_alt        'I 2 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.4600
_cell_length_b                   15.4600
_cell_length_c                   15.4600
_cell_volume                     3695.10
_cod_database_code               6000530
The crystal structures of hydrated and partially dehydrated M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction data using synchrotron radiation
Roberts, M. A.; Fitch, A. N.; Zeitschrift für Kristallographie 211 (1996) 378–387; doi:10.1524/zkri.1996.211.6.378

data_6000531
_publ_section_title
;
 The crystal structures of hydrated and partially dehydrated
 M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction
 data using synchrotron radiation
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   6
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              378
_journal_page_last               387
_journal_paper_doi               10.1524/zkri.1996.211.6.378
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Cs3 Ge7 H5.6 O18.3'
_space_group_name_H-M_alt        'I 2 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.5666
_cell_length_b                   15.5666
_cell_length_c                   15.5666
_cell_volume                     3772.08
_cod_database_code               6000531
The crystal structures of hydrated and partially dehydrated M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction data using synchrotron radiation
Roberts, M. A.; Fitch, A. N.; Zeitschrift für Kristallographie 211 (1996) 378–387; doi:10.1524/zkri.1996.211.6.378

data_6000532
_publ_section_title
;
 The crystal structures of hydrated and partially dehydrated
 M(3)HGe(7)O(16).nH(2)O, (M=K, Rb, Cs), determined from powder diffraction
 data using synchrotron radiation
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   6
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              378
_journal_page_last               387
_journal_paper_doi               10.1524/zkri.1996.211.6.378
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Ge7 H2.38 O16.69 Rb3'
_space_group_name_H-M_alt        'P -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.6699
_cell_length_b                   7.6699
_cell_length_c                   7.6699
_cell_volume                     451.20
_cod_database_code               6000532