LMucko/crystallography-open-database huggingface dataset:
Structural phase transition of the spinel-type oxide LiMn2O4
Oikawa, K.; Kamiyama, T.; Izumi, F.; Chakoumakos, B. C.; Ikuta, H.; Wakihara, M.; Li, J. Q.; Matsui, Y.; Solid State Ionics 109 (1998) 35–41; doi:10.1016/S0167-2738(98)00073-3

data_6000666
_publ_section_title
;
 Structural phase transition of the spinel-type oxide LiMn2O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              35
_journal_page_last               41
_journal_paper_doi               10.1016/S0167-2738(98)00073-3
_journal_volume                  109
_journal_year                    1998
_chemical_formula_sum            'Li Mn2 O4'
_space_group_name_H-M_alt        'F d d d'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2797
_cell_length_b                   8.2444
_cell_length_c                   8.1981
_cell_volume                     559.61
_cod_database_code               6000666
Th-4(PO4)(4)P2O7, a new thorium phosphate: Synthesis, characterization, and structure determination
Benard, P.; Brandel, V.; Dacheux, N.; Jaulmes, S.; Launay, S.; Lindecker, C.; Genet, M.; Louer, D.; Quarton, M.; Chemistry of Materials 8 (1996) 181–188; doi:10.1021/cm950302d

data_6000667
_publ_section_title
;
 Th-4(PO4)(4)P2O7, a new thorium phosphate: Synthesis, characterization,
 and structure determination
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              181
_journal_page_last               188
_journal_paper_doi               10.1021/cm950302d
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'O23 P6 Th4'
_space_group_name_H-M_alt        'P c a m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.8646
_cell_length_b                   10.4374
_cell_length_c                   7.0676
_cell_volume                     948.99
_cod_database_code               6000667
Synthesis and structure of Ca6MnN5 - a new nitridomanganate with planar [MnN3](6-)anions
Gregory, D. H.; Barker, M. G.; Edwards, P. P.; Siddons, D. J.; Inorganic Chemistry 34 (1995) 5195–5198; doi:10.1021/ic00125a017

data_6000668
_publ_section_title
;
 Synthesis and structure of Ca6MnN5 - a new nitridomanganate with planar
 [MnN3](6-)anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5195
_journal_page_last               5198
_journal_paper_doi               10.1021/ic00125a017
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'Ca6 Mn N5'
_space_group_name_H-M_alt        'P 63/m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.2269
_cell_length_b                   6.2269
_cell_length_c                   12.3122
_cell_volume                     413.44
_cod_database_code               6000668
The ab-initio structure determination of [(CH3)(4)N]2GE4MNS10 from X-ray-powder diffraction data
Achak, O.; Pivan, J. Y.; Maunaye, M.; Louer, M.; Louer, D.; Journal of Alloys and Compounds 219 (1995) 111–115; doi:10.1016/0925-8388(94)05021-X

data_6000669
_publ_section_title
;
 The ab-initio structure determination of [(CH3)(4)N]2GE4MNS10 from
 X-ray-powder diffraction data
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              111
_journal_page_last               115
_journal_paper_doi               10.1016/0925-8388(94)05021-X
_journal_volume                  219
_journal_year                    1995
_chemical_formula_sum            'C8 H24 Ge4 Mn N2 S10'
_space_group_name_H-M_alt        'I 4'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.5058
_cell_length_b                   9.5058
_cell_length_c                   14.1900
_cell_volume                     1282.21
_cod_database_code               6000669
Structure of a metastable phase of piracetami from X-ray powder diffraction using the atom‒atom potential method
Louër, D.; Louër, M.; Dzyabchenko, V. A.; Agafonov, V.; Ceolin, R.; Acta Crystallographica B 51 (1995) 182–187; doi:10.1107/S0108768194008840

data_6000670
_publ_section_title
;
 Structure of a metastable phase of piracetami from X-ray powder
 diffraction using the atom--atom potential method
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              182
_journal_page_last               187
_journal_paper_doi               10.1107/S0108768194008840
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.010
_cell_angle_gamma                90.000
_cell_length_a                   6.7470
_cell_length_b                   13.4180
_cell_length_c                   8.0900
_cell_volume                     723.36
_cod_duplicate_entry             2101279
_cod_database_code               6000670
Synthesis and structure of SR2VN3 and BA2VN3, 2 new nitridovanadates
Gregory, D. H.; Barker, M. G.; Edwards, P. P.; Siddons, D. J.; Inorganic Chemistry 34 (1995) 3912–3916; doi:10.1021/ic00119a012

data_6000671
_publ_section_title
;
 Synthesis and structure of SR2VN3 and BA2VN3, 2 new nitridovanadates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3912
_journal_page_last               3916
_journal_paper_doi               10.1021/ic00119a012
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'N3 Sr2 V'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.986
_cell_angle_gamma                90.000
_cell_length_a                   5.7104
_cell_length_b                   10.9521
_cell_length_c                   12.2881
_cell_volume                     768.39
_cod_database_code               6000671
Synthesis and structure of SR2VN3 and BA2VN3, 2 new nitridovanadates
Gregory, D. H.; Barker, M. G.; Edwards, P. P.; Siddons, D. J.; Inorganic Chemistry 34 (1995) 3912–3916; doi:10.1021/ic00119a012

data_6000672
_publ_section_title
;
 Synthesis and structure of SR2VN3 and BA2VN3, 2 new nitridovanadates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3912
_journal_page_last               3916
_journal_paper_doi               10.1021/ic00119a012
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'Ba2 N3 V'
_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                   5.8614
_cell_length_b                   11.4682
_cell_length_c                   12.9121
_cell_volume                     867.95
_cod_database_code               6000672
Monoclinic Sr2Mg3H10 with Ba2Ni3F10-type structure
Gingl, F.; Yvon, K.; Fischer, P.; Journal of Alloys and Compounds 206 (1994) 73–75; doi:10.1016/0925-8388(94)90012-4

data_6000673
_publ_section_title
;
 Monoclinic Sr2Mg3H10 with Ba2Ni3F10-type structure
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              73
_journal_page_last               75
_journal_paper_doi               10.1016/0925-8388(94)90012-4
_journal_volume                  206
_journal_year                    1994
_chemical_formula_sum            'H10 Mg3 Sr2'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.510
_cell_angle_gamma                90.000
_cell_length_a                   17.5860
_cell_length_b                   5.7420
_cell_length_c                   7.4910
_cell_volume                     703.75
_cod_database_code               6000673
Monoclinic Sr2Mg3H10 with Ba2Ni3F10-type structure
Gingl, F.; Yvon, K.; Fischer, P.; Journal of Alloys and Compounds 206 (1994) 73–75; doi:10.1016/0925-8388(94)90012-4

data_6000674
_publ_section_title
;
 Monoclinic Sr2Mg3H10 with Ba2Ni3F10-type structure
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              73
_journal_page_last               75
_journal_paper_doi               10.1016/0925-8388(94)90012-4
_journal_volume                  206
_journal_year                    1994
_chemical_formula_sum            'D10 Mg3 Sr2'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.480
_cell_angle_gamma                90.000
_cell_length_a                   17.5390
_cell_length_b                   5.7300
_cell_length_c                   7.4800
_cell_volume                     699.52
_cod_database_code               6000674
Synthesis by chimie-douce and properties of Chromium(III) Vanadates(V)
Touboul, M.; Melghit, K.; Journal of Materials Chemistry 5 (1995) 147–150; doi:10.1039/jm9950500147

data_6000675
_publ_section_title
;
 Synthesis by chimie-douce and properties of Chromium(III) Vanadates(V)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              147
_journal_page_last               150
_journal_paper_doi               10.1039/jm9950500147
_journal_volume                  5
_journal_year                    1995
_chemical_formula_sum            'Cr O4 V'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.800
_cell_angle_gamma                90.000
_cell_length_a                   9.7910
_cell_length_b                   8.8480
_cell_length_c                   6.8340
_cell_volume                     563.69
_cod_database_code               6000675
Synthesis by chimie-douce and properties of Chromium(III) Vanadates(V)
Touboul, M.; Melghit, K.; Journal of Materials Chemistry 5 (1995) 147–150; doi:10.1039/jm9950500147

data_6000676
_publ_section_title
;
 Synthesis by chimie-douce and properties of Chromium(III) Vanadates(V)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              147
_journal_page_last               150
_journal_paper_doi               10.1039/jm9950500147
_journal_volume                  5
_journal_year                    1995
_chemical_formula_sum            'Cr2 O13 V4'
_space_group_name_H-M_alt        ?
_cell_angle_alpha                90.000
_cell_angle_beta                 109.260
_cell_angle_gamma                90.000
_cell_length_a                   8.2770
_cell_length_b                   9.2910
_cell_length_c                   7.5270
_cell_volume                     546.44
_cod_database_code               6000676
Structure of a high-pressure polymorph of Mg~3~BN~3~ determined from X-ray powder data
Hiraguchi, H.; Hashizume, H.; Sasaki, S.; Nakano, S.; Fukunaga, O.; Acta Crystallographica B 49 (1993) 478–483; doi:10.1107/S0108768192013533

data_6000677
_publ_section_title
;
 Structure of a high-pressure polymorph of Mg~3~BN~3~ determined from
 X-ray powder data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              478
_journal_page_last               483
_journal_paper_doi               10.1107/S0108768192013533
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'B3 Mg3 N'
_space_group_name_H-M_alt        'P m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.0933
_cell_length_b                   3.1336
_cell_length_c                   7.7005
_cell_volume                     74.64
_cod_duplicate_entry             2100976
_cod_database_code               6000677
Synthesis, crystal-structure, and thermal-behavior of Cerium(IV) oxide nitrate Ce2o(NO3)(6)(H2O)(6).2H2O
Guillou, N.; Auffredic, J. P.; Louer, D.; Journal of Solid State Chemistry 112 (1994) 45–52; doi:10.1006/jssc.1994.1262

data_6000678
_publ_section_title
;
 Synthesis, crystal-structure, and thermal-behavior of Cerium(IV) oxide
 nitrate Ce2o(NO3)(6)(H2O)(6).2H2O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               52
_journal_paper_doi               10.1006/jssc.1994.1262
_journal_volume                  112
_journal_year                    1994
_chemical_formula_sum            'Ce2 H16 N6 O27'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.909
_cell_angle_gamma                90.000
_cell_length_a                   8.7233
_cell_length_b                   8.9397
_cell_length_c                   13.9810
_cell_volume                     1086.29
_cod_database_code               6000678
Ab-initio structure determination of ZR(OH)2SO4.3H2O using conventional monochromatic X-ray-powder diffraction
Gascoigne, D.; Tarling, S. E.; Barnes, P.; Pygall, C. F.; Benard, P.; Louer, D.; Journal of Applied Crystallography 27 (1994) 399–405; doi:10.1107/S0021889893006211

data_6000679
_publ_section_title
;
 Ab-initio structure determination of ZR(OH)2SO4.3H2O using conventional
 monochromatic X-ray-powder diffraction
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              399
_journal_page_last               405
_journal_paper_doi               10.1107/S0021889893006211
_journal_volume                  27
_journal_year                    1994
_chemical_formula_sum            'H8 O9 S Zr'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.145
_cell_angle_gamma                90.000
_cell_length_a                   8.3645
_cell_length_b                   15.1694
_cell_length_c                   5.4427
_cell_volume                     672.50
_cod_database_code               6000679
Layered aluminophosphates II. Crystal structure and thermal behaviour of the layered aluminophosphate UiO-15 and its high temperature variants
Kongshaug, K. O.; Fjellvag, H.; Lillerud, K. P.; Journal of Materials Chemistry 9 (1999) 1591–1598; doi:10.1039/a901407a

data_6000680
_publ_section_title
;
 Layered aluminophosphates II. Crystal structure and thermal behaviour of
 the layered aluminophosphate UiO-15 and its high temperature variants
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1591
_journal_page_last               1598
_journal_paper_doi               10.1039/a901407a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C2 H16 Al2 N2 O12 P2'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.762
_cell_angle_beta                 115.265
_cell_angle_gamma                90.162
_cell_length_a                   10.3749
_cell_length_b                   6.6077
_cell_length_c                   9.9094
_cell_volume                     614.27
_cod_database_code               6000680
Layered aluminophosphates II. Crystal structure and thermal behaviour of the layered aluminophosphate UiO-15 and its high temperature variants
Kongshaug, K. O.; Fjellvag, H.; Lillerud, K. P.; Journal of Materials Chemistry 9 (1999) 1591–1598; doi:10.1039/a901407a

data_6000681
_publ_section_title
;
 Layered aluminophosphates II. Crystal structure and thermal behaviour of
 the layered aluminophosphate UiO-15 and its high temperature variants
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1591
_journal_page_last               1598
_journal_paper_doi               10.1039/a901407a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C2 H12 Al2 N2 O10 P2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 116.124
_cell_angle_gamma                90.000
_cell_length_a                   10.2890
_cell_length_b                   6.7508
_cell_length_c                   9.6253
_cell_volume                     600.26
_cod_database_code               6000681
Layered aluminophosphates II. Crystal structure and thermal behaviour of the layered aluminophosphate UiO-15 and its high temperature variants
Kongshaug, K. O.; Fjellvag, H.; Lillerud, K. P.; Journal of Materials Chemistry 9 (1999) 1591–1598; doi:10.1039/a901407a

data_6000682
_publ_section_title
;
 Layered aluminophosphates II. Crystal structure and thermal behaviour of
 the layered aluminophosphate UiO-15 and its high temperature variants
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1591
_journal_page_last               1598
_journal_paper_doi               10.1039/a901407a
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C2 H10 Al2 N2 O9 P2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.002
_cell_angle_gamma                90.000
_cell_length_a                   9.4218
_cell_length_b                   6.9137
_cell_length_c                   9.4082
_cell_volume                     564.12
_cod_database_code               6000682
Hydrothermal synthesis, characterization, and ionic conductivity of vanadium-stabilized Bi~17~V~3~O~33~ with fluorite-related superlattice structure
Pang, G. S.; Feng, S. H.; Tang, Y. C.; Tan, C. H.; Xu, R. R.; Chemistry of Materials 10 (1998) 2446–2449; doi:10.1021/cm9801284

data_6000683
_publ_section_title
;
 Hydrothermal synthesis, characterization, and ionic conductivity of
 vanadium-stabilized Bi~17~V~3~O~33~ with fluorite-related superlattice
 structure
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2446
_journal_page_last               2449
_journal_paper_doi               10.1021/cm9801284
_journal_volume                  10
_journal_year                    1998
_chemical_formula_sum            'Bi17 O33 V3'
_space_group_crystal_system      tetragonal
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.2700
_cell_length_b                   12.2700
_cell_length_c                   11.0400
_cell_volume                     1662.10
_cod_database_code               6000683
Crystal-structure of a new form of Chromium(III) vanadate(V), CrVO4-I
Touboul, M.; Denis, S.; Seguin, L.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 577–588; doi:

data_6000684
_publ_section_title
;
 Crystal-structure of a new form of Chromium(III) vanadate(V), CrVO4-I
;
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              577
_journal_page_last               588
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Cr O4 V'
_chemical_formula_weight         166.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.765(1)
_cell_length_b                   8.818(3)
_cell_length_c                   6.8224(9)
_cell_volume                     559.9(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    58.605
_exptl_crystal_density_diffrn    3.961
_exptl_crystal_F_000             632
_pd_proc_ls_prof_R_factor        0.145
_pd_proc_ls_prof_wR_factor       0.217
_refine_ls_number_parameters     40
_refine_ls_number_reflns         695
_refine_ls_R_factor_all          0.061
_refine_ls_R_I_factor            0.063
_cod_depositor_comments
;
Rietveld refinements, Fullprof software
;
_cod_database_code               6000684
BI7F11O5 - a new ordered anion-excess fluorite-related structure with columnar clusters
Laval, J.-P.; Champarnaud-Mesjard, J.-C.; Frit, B.; Britel, A.; Mikou, A.; European Journal of Solid State and Inorganic Chemistry 31 (1994) 943–956; doi:

data_6000685
_publ_section_title
;
 BI7F11O5 - a new ordered anion-excess fluorite-related structure with
 columnar clusters
;
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              943
_journal_page_last               956
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Bi7 F11 O5'
_chemical_formula_weight         1751.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.171(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5238(3)
_cell_length_b                   5.5285(1)
_cell_length_c                   9.1886(2)
_cell_volume                     683.02(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    174.841
_exptl_crystal_density_diffrn    8.518
_exptl_crystal_density_meas      8.65
_exptl_crystal_F_000             1440
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_factor       0.068
_refine_ls_number_parameters     46
_refine_ls_R_I_factor            0.033
_cod_depositor_comments
;
Rietveld refinements, software Fullprof
;
_cod_database_code               6000685
Powder diffraction studies in the YONO3-Y2O3 system
Pelloquin, D.; Louer, M.; Louer, D.; Journal of Solid State Chemistry 112 (1994) 182–188; doi:10.1006/jssc.1994.1284

data_6000686
_publ_section_title
;
 Powder diffraction studies in the YONO3-Y2O3 system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               188
_journal_paper_doi               10.1006/jssc.1994.1284
_journal_volume                  112
_journal_year                    1994
_chemical_formula_sum            'N O4 Y'
_space_group_name_H-M_alt        'P 4/n m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8590
_cell_length_b                   3.8590
_cell_length_c                   9.7161
_cell_volume                     144.69
_cod_database_code               6000686