LMucko/crystallography-open-database huggingface dataset:
The superhard crystalline three-dimensional polymerized C-60 phase. Quenched, from high pressure 13 GPa and temperature 670-820 K
Chernozatonskii, L. A.; Serebryanaya, N. R.; Mavrin, B. N.; Chemical Physics Letters 316 (2000) 199–204; doi:10.1016/S0009-2614(99)01288-9

data_6000687
_publ_section_title
;
 The superhard crystalline three-dimensional polymerized C-60 phase.
 Quenched, from high pressure 13 GPa and temperature 670-820 K
;
_journal_name_full               'Chemical Physics Letters'
_journal_page_first              199
_journal_page_last               204
_journal_paper_doi               10.1016/S0009-2614(99)01288-9
_journal_volume                  316
_journal_year                    2000
_chemical_formula_sum            C60
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6700
_cell_length_b                   8.8100
_cell_length_c                   12.6000
_cell_volume                     962.42
_exptl_crystal_pressure_history  'Quenched, from high pressure 13 GPa'
_exptl_crystal_thermal_history
'Quenched, from high pressure 13 GPa and temperature 670-820 K'
_cod_database_code               6000687
Synthesis and structure of two new layered ternary nitrides, SrZrN2 and SrHfN2
Gregory, D. H.; Barker, M. G.; Edwards, P. P.; Siddons, D. J.; Inorganic Chemistry 35 (1996) 7608–7613; doi:10.1021/ic9607649

data_6000688
_publ_section_title
;
 Synthesis and structure of two new layered ternary nitrides, SrZrN2 and
 SrHfN2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7608
_journal_page_last               7613
_journal_paper_doi               10.1021/ic9607649
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'N2 Sr Zr'
_space_group_name_H-M_alt        'R -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   3.3730
_cell_length_b                   3.3730
_cell_length_c                   17.6756
_cell_volume                     174.16
_cod_database_code               6000688
Synthesis and structure of two new layered ternary nitrides, SrZrN2 and SrHfN2
Gregory, D. H.; Barker, M. G.; Edwards, P. P.; Siddons, D. J.; Inorganic Chemistry 35 (1996) 7608–7613; doi:10.1021/ic9607649

data_6000689
_publ_section_title
;
 Synthesis and structure of two new layered ternary nitrides, SrZrN2 and
 SrHfN2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7608
_journal_page_last               7613
_journal_paper_doi               10.1021/ic9607649
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'Hf N2 Sr'
_space_group_name_H-M_alt        'R -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   3.3448
_cell_length_b                   3.3448
_cell_length_c                   17.6779
_cell_volume                     171.28
_cod_database_code               6000689
Synthesis, ab initio structure determination from powder diffraction and spectroscopic properties of a new diuranium oxide phosphate
Benard, P.; Louer, D.; Dacheux, N.; Brandel, V.; Genet, M.; Anales de Quimica International Edition 92 (1996) 79–87; doi:

data_6000690
_publ_section_title
;
 Synthesis, ab initio structure determination from powder diffraction and
 spectroscopic properties of a new diuranium oxide phosphate
;
_journal_coden_ASTM              AQIEFZ
_journal_name_full               'Anales de Quimica International Edition'
_journal_page_first              79
_journal_page_last               87
_journal_volume                  92
_journal_year                    1996
_chemical_formula_sum            'O9 P2 U2'
_space_group_name_H-M_alt        'C m c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0878
_cell_length_b                   9.0362
_cell_length_c                   12.7020
_cell_volume                     813.52
_cod_database_code               6000690
The layer structure of ZR(OH)(3)NO3 determined ab-initio using conventional monochromatic X-ray-powder diffraction
Benard, P.; Louer, D.; Journal of Physics and Chemistry of Solids 56 (1995) 1345–1352; doi:10.1016/0022-3697(95)00068-2

data_6000691
_publ_section_title
;
 The layer structure of ZR(OH)(3)NO3 determined ab-initio using
 conventional monochromatic X-ray-powder diffraction
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1345
_journal_page_last               1352
_journal_paper_doi               10.1016/0022-3697(95)00068-2
_journal_volume                  56
_journal_year                    1995
_chemical_formula_sum            'H3 N O6 Zr'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.610
_cell_angle_gamma                90.000
_cell_length_a                   9.1146
_cell_length_b                   6.7670
_cell_length_c                   7.6137
_cell_volume                     458.27
_cod_database_code               6000691
Powder X-ray-diffraction of low-temperature phases of Argyrodite-family compound AG7TAS6
Onoda, M.; Wada, H.; Yukino, K.; Ishii, M.; Solid State Ionics 79 (1995) 75–80; doi:10.1016/0167-2738(95)00033-3

data_6000692
_publ_section_title
;
 Powder X-ray-diffraction of low-temperature phases of Argyrodite-family
 compound AG7TAS6
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              75
_journal_page_last               80
_journal_paper_doi               10.1016/0167-2738(95)00033-3
_journal_volume                  79
_journal_year                    1995
_chemical_formula_sum            'Ag7 S6 Ta'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.442(2)
_cell_length_b                   7.403(1)
_cell_length_c                   10.531(1)
_cell_volume                     580.19
_cod_depositor_comments
;
 The original paper also mentions a third state with different lattice
 constants.
;
_cod_database_code               6000692
Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods
Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.; Journal of Solid State Chemistry 117 (1995) 165–176; doi:10.1006/jssc.1995.1260

data_6000693
_publ_section_title
;
 Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and
 CaSO4.0.6 H2O by powder diffraction methods
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               176
_journal_paper_doi               10.1006/jssc.1995.1260
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'Ca O4 S'
_space_group_name_H-M_alt        'C 2 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.0777
_cell_length_b                   6.9723
_cell_length_c                   6.3040
_cell_volume                     530.86
_cod_database_code               6000693
Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods
Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.; Journal of Solid State Chemistry 117 (1995) 165–176; doi:10.1006/jssc.1995.1260

data_6000694
_publ_section_title
;
 Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and
 CaSO4.0.6 H2O by powder diffraction methods
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               176
_journal_paper_doi               10.1006/jssc.1995.1260
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'Ca H O4.5 S'
_space_group_name_H-M_alt        'I 1 2 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.270
_cell_angle_gamma                90.000
_cell_length_a                   12.0317
_cell_length_b                   6.9269
_cell_length_c                   12.6712
_cell_volume                     1056.04
_cod_database_code               6000694
Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods
Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.; Journal of Solid State Chemistry 117 (1995) 165–176; doi:10.1006/jssc.1995.1260

data_6000695
_publ_section_title
;
 Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and
 CaSO4.0.6 H2O by powder diffraction methods
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               176
_journal_paper_doi               10.1006/jssc.1995.1260
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'Ca H1.2 O4.6 S'
_space_group_name_H-M_alt        'I 1 2 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.9845
_cell_length_b                   6.9292
_cell_length_c                   12.7505
_cell_volume                     1058.84
_cod_database_code               6000695
An X-RAY and neutron powder diffraction study of a new polymorphic phase of copper hydroxide nitrate
Guillou, N.; Louer, M.; Louer, D.; Journal of Solid State Chemistry 109 (1994) 307–314; doi:10.1006/jssc.1994.1108

data_6000696
_publ_section_title
;
 An X-RAY and neutron powder diffraction study of a new polymorphic phase
 of copper hydroxide nitrate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              307
_journal_page_last               314
_journal_paper_doi               10.1006/jssc.1994.1108
_journal_volume                  109
_journal_year                    1994
_chemical_formula_sum            'Cu2 H3 N O6'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.350
_cell_angle_gamma                90.000
_cell_length_a                   5.6132
_cell_length_b                   6.0986
_cell_length_c                   6.9560
_cell_volume                     237.92
_cod_database_code               6000696
Ab initio structure determination and dehydration dynamics of YK(C2O4)(2).4H(2)O studied by X-ray powder diffraction
Bataille, T.; Auffredic, J. P.; Louer, D.; Chemistry of Materials 11 (1999) 1559–1567; doi:10.1021/cm981155x

data_6000697
_publ_section_title
;
 Ab initio structure determination and dehydration dynamics of
 YK(C2O4)(2).4H(2)O studied by X-ray powder diffraction
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1559
_journal_page_last               1567
_journal_paper_doi               10.1021/cm981155x
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'C4 H8 K O12 Y'
_space_group_name_H-M_alt        'I 41/a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.4612
_cell_length_b                   11.4612
_cell_length_c                   8.9040
_cell_volume                     1169.62
_cod_duplicate_entry             6000288
_cod_database_code               6000697
Chiral molecular alloys: Patterson-search structure determination of (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K
Sañé, J.; Ruis, J.; Calvet, T.; Cuevas-Diarte, M. A.; Acta Crystallographica Section B 53 (1997) 702–707; doi:10.1107/S0108768197002905

data_6000698
_publ_section_title
;
 Chiral molecular alloys: Patterson-search structure determination of
 (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              702
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768197002905
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H14 O'
_chemical_formula_weight         150.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.8576(3)
_cell_length_b                   6.8831(5)
_cell_length_c                   19.988(2)
_cell_measurement_reflns_used    96
_cell_volume                     943.50(10)
_diffrn_ambient_temperature      218
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    0.51
_exptl_crystal_density_diffrn    1.049
_cod_duplicate_entry             2101879
_cod_database_code               6000698
Chiral molecular alloys: Patterson-search structure determination of (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K
Sañé, J.; Ruis, J.; Calvet, T.; Cuevas-Diarte, M. A.; Acta Crystallographica Section B 53 (1997) 702–707; doi:10.1107/S0108768197002905

data_6000699
_publ_section_title
;
 Chiral molecular alloys: Patterson-search structure determination of
 (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              702
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768197002905
_journal_volume                  53
_journal_year                    1997
_space_group_name_H-M_alt        'P c m n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9744
_cell_length_b                   6.8094
_cell_length_c                   20.0380
_cell_volume                     951.63
_diffrn_ambient_temperature      218
_cod_duplicate_entry             2101880
_cod_database_code               6000699
Temperature-dependent X-ray diffraction and crystal structure of CeRb2(NO3)(5).4H(2)O
Audebrand, N.; Auffredic, J. P.; Louer, M.; Guillou, N.; Louer, D.; Solid State Ionics 84 (1996) 323–333; doi:10.1016/0167-2738(96)00082-3

data_6000700
_publ_section_title
;
 Temperature-dependent X-ray diffraction and crystal structure of
 CeRb2(NO3)(5).4H(2)O
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.1016/0167-2738(96)00082-3
_journal_volume                  84
_journal_year                    1996
_chemical_formula_sum            'Ce H8 N5 O19 Rb2'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.877
_cell_angle_gamma                90.000
_cell_length_a                   11.0500
_cell_length_b                   8.9770
_cell_length_c                   17.8590
_cell_volume                     1739.71
_cod_database_code               6000700
Synthesis and crystal-structure of 3 new rare-earth oxyfluorides related to baddeleyite [LnOF-Ln=Tm, Yb, Lu]
Taoudi, A.; Laval, J. P.; Frit, B.; Materials Research Bulletin 29 (1994) 1137–1147; doi:10.1016/0025-5408(94)90183-X

data_6000701
_publ_section_title
;
 Synthesis and crystal-structure of 3 new rare-earth oxyfluorides related
 to baddeleyite [LnOF-Ln=Tm, Yb, Lu]
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1137
_journal_page_last               1147
_journal_paper_doi               10.1016/0025-5408(94)90183-X
_journal_volume                  29
_journal_year                    1994
_chemical_formula_sum            'F O Yb'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.680
_cell_angle_gamma                90.000
_cell_length_a                   5.5052
_cell_length_b                   5.4245
_cell_length_c                   5.5219
_cell_volume                     162.55
_cod_database_code               6000701
W5As2.5P1.5: The first one-dimensional vertex-linked W-6 cluster
Charki, F.; Deputier, S.; Benardrocherulle, P.; Guerin, R.; Elghadraoui, E. H.; Journal of Solid State Chemistry 131 (1997) 310–316; doi:10.1006/jssc.1997.7386

data_6000702
_publ_section_title
;
 W5As2.5P1.5: The first one-dimensional vertex-linked W-6 cluster
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              310
_journal_page_last               316
_journal_paper_doi               10.1006/jssc.1997.7386
_journal_volume                  131
_journal_year                    1997
_chemical_formula_sum            'As2.5 P1.5 W5'
_space_group_name_H-M_alt        'I 4/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.4729
_cell_length_b                   9.4729
_cell_length_c                   3.2414
_cell_volume                     290.87
_cod_database_code               6000702
Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray powder diffraction
Benardrocherulle, P.; Rius, J.; Louer, D.; Journal of Solid State Chemistry 128 (1997) 295–304; doi:10.1006/jssc.1996.7226

data_6000703
_publ_section_title
;
 Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray
 powder diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              295
_journal_page_last               304
_journal_paper_doi               10.1006/jssc.1996.7226
_journal_volume                  128
_journal_year                    1997
_chemical_formula_sum            'H5.3 N2 O9.65 Zr'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                108.300
_cell_angle_beta                 112.020
_cell_angle_gamma                79.750
_cell_length_a                   10.0510
_cell_length_b                   10.3570
_cell_length_c                   8.1310
_cell_volume                     743.25
_cod_database_code               6000703
Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray powder diffraction
Benardrocherulle, P.; Rius, J.; Louer, D.; Journal of Solid State Chemistry 128 (1997) 295–304; doi:10.1006/jssc.1996.7226

data_6000704
_publ_section_title
;
 Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray
 powder diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              295
_journal_page_last               304
_journal_paper_doi               10.1006/jssc.1996.7226
_journal_volume                  128
_journal_year                    1997
_chemical_formula_sum            'H4 N2 O9 Zr'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                109.580
_cell_angle_beta                 98.960
_cell_angle_gamma                80.430
_cell_length_a                   9.1800
_cell_length_b                   10.4650
_cell_length_c                   8.0760
_cell_volume                     716.62
_cod_database_code               6000704
Hydrothermal synthesis and characterization of a novel mixed-valence oxide, HxV2Zr2O9 .H2O, x=0.43
Pang, G. S.; Feng, S. H.; Gao, Z. M.; Xu, Y. H.; Zhao, C. Y.; Xu, R. R.; Journal of Solid State Chemistry 128 (1997) 313–317; doi:10.1006/jssc.1996.7206

data_6000705
_publ_section_title
;
 Hydrothermal synthesis and characterization of a novel mixed-valence
 oxide, HxV2Zr2O9 .H2O, x=0.43
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              313
_journal_page_last               317
_journal_paper_doi               10.1006/jssc.1996.7206
_journal_volume                  128
_journal_year                    1997
_chemical_formula_sum            'H2.43 O10 V2 Zr2'
_space_group_crystal_system      monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 104.1(7)
_cell_angle_gamma                90
_cell_length_a                   9.40(4)
_cell_length_b                   11.56(8)
_cell_length_c                   6.36(3)
_cell_volume                     670.28
_cod_database_code               6000705
Hydrothermal synthesis, structure refinement and properties of the new vanadium(III) diphosphate H3OVP2O7
Elbadraoui, A.; Pivan, J. Y.; Maunaye, M.; Louer, M.; Louer, D.; Journal of Alloys and Compounds 245 (1996) 47–53; doi:10.1016/S0925-8388(96)02482-6

data_6000706
_publ_section_title
;
 Hydrothermal synthesis, structure refinement and properties of the new
 vanadium(III) diphosphate H3OVP2O7
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              47
_journal_page_last               53
_journal_paper_doi               10.1016/S0925-8388(96)02482-6
_journal_volume                  245
_journal_year                    1996
_chemical_formula_sum            'H3 O8 P2 V'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 105.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.519(2)
_cell_length_b                   10.054(3)
_cell_length_c                   8.244(3)
_cell_volume                     599.49
_cod_database_code               6000706
Structures and thermal-behavior of Ce(IV) magnesium-nitrate hydrates
Guillou, N.; Louer, M.; Auffredic, J.-P.; Louer, D.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 35–47; doi:

data_6000707
_publ_section_title
;
 Structures and thermal-behavior of Ce(IV) magnesium-nitrate hydrates
;
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              35
_journal_page_last               47
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Ce H16 Mg N6 O26'
_chemical_formula_weight         680.58
_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'
_cell_angle_alpha                90
_cell_angle_beta                 96.80(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.003(1)
_cell_length_b                   8.6840(8)
_cell_length_c                   13.533(1)
_cell_volume                     1050.60(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.355
_exptl_crystal_density_diffrn    2.151
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2209
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.056
_cod_database_code               6000707