LMucko/crystallography-open-database huggingface dataset:
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Percheron-Guegan, A.; Bouree-Vigneron, F.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532694
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D6.57 La Ni5'
_chemical_name_systematic        'La Ni5 D6.57'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.3954
_cell_length_b                   5.3954
_cell_length_c                   8.5858
_cell_volume                     216.451
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1641.cif
_cod_data_source_block           D6.57La1Ni5
_cod_original_cell_volume        216.4506
_cod_original_formula_sum        'D6.57 La1 Ni5'
_cod_database_code               1532694
Synthesis, structure determination from powder diffraction data and thermal behaviour of titanium(IV) oxalate (Ti2 O3 (H2 O)2) (C2 O4) * (H2 O)
Boudaren, C.; Auffredic, J.P.; Bataille, T.; Louer, D.; Solid State Sciences 5 (2003) 175–182; doi:

data_1532695
_publ_section_title
;
 Synthesis, structure determination from powder diffraction data and
 thermal behaviour of titanium(IV) oxalate (Ti2 O3 (H2 O)2) (C2 O4) * (H2
 O)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              175
_journal_page_last               182
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C2 H4 O9 Ti2'
_chemical_name_systematic        '(Ti2 O3 (H2 O)2) (C2 O4)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.436
_cell_length_b                   10.421
_cell_length_c                   9.692
_cell_volume                     1559.041
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Boudaren_SSSCFJ_2003_975.cif
_cod_data_source_block           C2H4O9Ti2
_cod_database_code               1532695
Crystal structure of the hexagonal Zn3 Mg Y phase
Deng, D.W.; Kuo, K.H.; Luo, Z.P.; Miller, D.J.; Kramer, M.J.; Dennis, K.W.; Journal of Alloys Compd. 373 (2004) 156–160; doi:

data_1532696
_publ_section_title
;
 Crystal structure of the hexagonal Zn3 Mg Y phase
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              156
_journal_page_last               160
_journal_volume                  373
_journal_year                    2004
_chemical_formula_sum            'Mg6.6 Y7.6 Zn21.8'
_chemical_name_systematic        'Zn21.8 Mg6.6 Y7.6'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.0822
_cell_length_b                   9.0822
_cell_length_c                   9.4155
_cell_volume                     672.599
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Deng_JALCEU_2004_1484.cif
_cod_data_source_block           Mg6.6Y7.6Zn21.8
_cod_original_cell_volume        672.5989
_cod_database_code               1532696
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Percheron-Guegan, A.; Bouree-Vigneron, F.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532697
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D6.18 La0.97 Ni5.06'
_chemical_name_systematic        'La0.97 Ni5.06 D6.18'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.361
_cell_length_b                   5.361
_cell_length_c                   8.5732
_cell_volume                     213.386
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1642.cif
_cod_data_source_block           D6.18La0.97Ni5.06
_cod_original_cell_volume        213.3857
_cod_database_code               1532697
Strategies to stabilize new members of the (A3 A' B O6)alpha (A3 B3 O9)beta. Homologous series in the Sr - Rh - O system: structure of the one-dimensional (alpha = 3, beta = 2) (Sr10 (Sr0.5 Rh1.5)TP (Rh6)Oh) O24 oxide
Boulahya, K.; Hernando, M.; Varela, A.; Parras, M.; Gonzalez-Calbet, J.M.; Amador, U.; Chemistry - A European Journal 8 (2002) 4973–4979; doi:

data_1532698
_publ_section_title
;
 Strategies to stabilize new members of the (A3 A' B O6)alpha (A3 B3
 O9)beta. Homologous series in the Sr - Rh - O system: structure of the
 one-dimensional (alpha = 3, beta = 2) (Sr10 (Sr0.5 Rh1.5)TP (Rh6)Oh) O24
 oxide
;
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              4973
_journal_page_last               4979
_journal_volume                  8
_journal_year                    2002
_chemical_formula_sum            'O24 Rh7.5 Sr10.5'
_chemical_name_systematic        'Sr10.5 Rh7.5 O24'
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.6403
_cell_length_b                   9.6403
_cell_length_c                   21.2396
_cell_volume                     1709.457
_citation_journal_id_ASTM        CEUJED
_cod_data_source_file            Boulahya_CEUJED_2002_298.cif
_cod_data_source_block           O24Rh7.5Sr10.5
_cod_original_cell_volume        1709.456
_cod_database_code               1532698
Magnetic structure of Tb3 Cu4 Si4
Wawrzynska, E.; Szytula, A.; Penc, B.; Stuesser, N.; Tomkowicz, Z.; Solid State Communications 126 (2003) 527–530; doi:

data_1532699
_publ_section_title
;
 Magnetic structure of Tb3 Cu4 Si4
;
_journal_name_full               'Solid State Communications'
_journal_page_first              527
_journal_page_last               530
_journal_volume                  126
_journal_year                    2003
_chemical_formula_sum            'Cu4 Si4 Tb3'
_chemical_name_systematic        'Tb3 Cu4 Si4'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.68
_cell_length_b                   6.524
_cell_length_c                   4.121
_cell_volume                     367.792
_citation_journal_id_ASTM        SSCOA4
_cod_data_source_file            Wawrzynska_SSCOA4_2003_892.cif
_cod_data_source_block           Cu4Si4Tb3
_cod_original_cell_volume        367.7923
_cod_database_code               1532699
Calderonite, a new lead-iron-vanadate of the brackebuschite group
del Tanago, J.G.; La Iglesia, A.; Rius, J.; Fernandez Santin, S.; American Mineralogist 88 (2003) 1703–1708; doi:

data_1532700
_publ_section_title
;
 Calderonite, a new lead-iron-vanadate of the brackebuschite group
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1703
_journal_page_last               1708
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum
'Al0.004 As0.016 Ba0.018 Ca0.007 Cu0.034 Fe0.965 H1.494 O9 P0.003 Pb1.924 Si0.085 V1.836 Zn0.009'
_chemical_name_systematic
;
(Pb1.924 Ba0.018 Ca0.007) (Fe0.965 Cu0.034 Zn0.009 Al0.004) ((V1.836 Si0.085 
As0.016 P0.003) O7.506 (O H)1.494)
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.23
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.649
_cell_length_b                   6.101
_cell_length_c                   8.904
_cell_volume                     384.635
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            delTanago_AMMIAY_2003_1201.cif
_cod_data_source_block
H1.494Al0.004As0.016Ba0.018Ca0.007Cu0.034Fe0.965O9P0.003Pb1.924Si0.085V1.836Zn0.009
_cod_original_cell_volume        384.6345
_cod_original_formula_sum
;
H1.494 Al0.004 As0.016 Ba0.018 Ca0.007 Cu0.034 Fe0.965 O9 P0.003 Pb1.924 
Si0.085 V1.836 Zn0.009
;
_cod_database_code               1532700
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Percheron-Guegan, A.; Bouree-Vigneron, F.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532701
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D5.59 La0.95 Ni5.09'
_chemical_name_systematic        'La0.95 Ni5.09 D5.59'
_space_group_IT_number           183
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3281
_cell_length_b                   5.3281
_cell_length_c                   4.2752
_cell_volume                     105.107
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1643.cif
_cod_data_source_block           D5.59La0.95Ni5.09
_cod_database_code               1532701
Synthesis, structural characterization and magnetic study of Sr4 Mn2 Co O9
Boulahya, K.; Parras, M.; Gonzalez-Calbet, J.M.; Martinez, J.L.; Chemistry of Materials (1,1989-) 15 (2003) 3537–3542; doi:

data_4002546
_publ_section_title
;
 Synthesis, structural characterization and magnetic study of Sr4 Mn2 Co
 O9
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              3537
_journal_page_last               3542
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Co Mn2 O9 Sr4'
_chemical_name_systematic        'Sr4 Mn2 Co O9'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5852
_cell_length_b                   9.5852
_cell_length_c                   7.8266
_cell_volume                     622.739
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Boulahya_CMATEX_2003_702.cif
_cod_data_source_block           Co1Mn2O9Sr4
_cod_original_cell_volume        622.7391
_cod_original_formula_sum        'Co1 Mn2 O9 Sr4'
_cod_database_code               4002546
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Percheron-Guegan, A.; Bouree-Vigneron, F.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532702
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D6.22 La Ni5'
_chemical_name_systematic        'La Ni5 D6.22'
_space_group_IT_number           183
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3828
_cell_length_b                   5.3828
_cell_length_c                   4.2744
_cell_volume                     107.256
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1645.cif
_cod_data_source_block           D6.22La1Ni5
_cod_original_cell_volume        107.2562
_cod_original_formula_sum        'D6.22 La1 Ni5'
_cod_database_code               1532702
Dimorphism in mercury(II) iodate(V): preparation and thermal behaviour of alpha- and beta-(Hg (I O3)2) and single crystal structure analysis of beta-(Hg (I O3)2)
Weil, M.; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 58 (2003) 627–632; doi:

data_7222313
_publ_section_title
;
 Dimorphism in mercury(II) iodate(V): preparation and thermal behaviour of
 alpha- and beta-(Hg (I O3)2) and single crystal structure analysis of
 beta-(Hg (I O3)2)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              627
_journal_page_last               632
_journal_volume                  58
_journal_year                    2003
_chemical_formula_sum            'Hg I2 O6'
_chemical_name_systematic        'Hg (I O3)2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.89
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7818
_cell_length_b                   5.6077
_cell_length_c                   8.9849
_cell_volume                     283.973
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Weil_ZNBSEN_2003_1160.cif
_cod_data_source_block           Hg1I2O6
_cod_original_cell_volume        283.9727
_cod_original_formula_sum        'Hg1 I2 O6'
_cod_database_code               7222313
Preparation, crystal structure and magnetic studies of Na3 Fe2 Mo5 O16, a new oxide containing Mo3 O13 clusters
Bramnik, K.G.; Muessig, E.; Ehrenberg, H.; Journal of Solid State Chemistry 176 (2003) 192–197; doi:

data_1532703
_publ_section_title
;
 Preparation, crystal structure and magnetic studies of Na3 Fe2 Mo5 O16, a
 new oxide containing Mo3 O13 clusters
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              192
_journal_page_last               197
_journal_volume                  176
_journal_year                    2003
_chemical_formula_sum            'Fe2 Mo5 Na3 O16'
_chemical_name_systematic        'Na3 Fe2 Mo5 O16'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.7366
_cell_length_b                   5.7366
_cell_length_c                   22.038
_cell_volume                     628.076
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Bramnik_JSSCBI_2003_229.cif
_cod_data_source_block           Fe2Mo5Na3O16
_cod_original_cell_volume        628.0756
_cod_database_code               1532703
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Bouree-Vigneron, F.; Percheron-Guegan, A.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532704
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D5.89 La0.97 Ni5.06'
_chemical_name_systematic        'La0.97 Ni5.06 D5.89'
_space_group_IT_number           183
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3483
_cell_length_b                   5.3483
_cell_length_c                   4.2665
_cell_volume                     105.690
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1646.cif
_cod_data_source_block           D5.89La0.97Ni5.06
_cod_original_cell_volume        105.69
_cod_database_code               1532704
First-principles calculations as a tool for structure validation in electron crystallography
Weirich, T. E.; Acta Crystallographica Section A 60 (2004) 75–81; doi:10.1107/S0108767303025042

data_2310713
_publ_section_title
;
 First-principles calculations as a tool for structure validation in
 electron crystallography
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              75
_journal_page_last               81
_journal_paper_doi               10.1107/S0108767303025042
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'Se3 Ti8'
_chemical_name_systematic        'Ti8 Se3'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.7
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.56
_cell_length_b                   3.44
_cell_length_c                   19.7
_cell_volume                     1457.623
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Weirich_ACACEQ_2004_1198.cif
_cod_data_source_block           Se3Ti8
_cod_database_code               2310713
Preparation, crystal structure and magnetic properties of double perovskites M2 Mg Re O6 (M = Ca, Sr, Ba)
Bramnik, K.G.; Ehrenberg, H.; Dehn, J.K.; Fuess, H.; Solid State Sciences 5 (2003) 235–241; doi:

data_1532705
_publ_section_title
;
 Preparation, crystal structure and magnetic properties of double
 perovskites M2 Mg Re O6 (M = Ca, Sr, Ba)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              235
_journal_page_last               241
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'Ba2 Mg O6 Re'
_chemical_name_systematic        'Ba2 Mg Re O6'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0847
_cell_length_b                   8.0847
_cell_length_c                   8.0847
_cell_volume                     528.435
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Bramnik_SSSCFJ_2003_977.cif
_cod_data_source_block           Ba2Mg1O6Re1
_cod_original_cell_volume        528.4351
_cod_original_formula_sum        'Ba2 Mg1 O6 Re1'
_cod_database_code               1532705
Neutron diffraction study of the deuterides of the over-stoichiometric compounds La Ni5+x
Latroche, M.; Joubert, J.M.; Percheron-Guegan, A.; Bouree-Vigneron, F.; Journal of Solid State Chemistry 177 (2004) 1219–1229; doi:

data_1532706
_publ_section_title
;
 Neutron diffraction study of the deuterides of the over-stoichiometric
 compounds La Ni5+x
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1219
_journal_page_last               1229
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'D5.22 La0.95 Ni5.09'
_chemical_name_systematic        'La0.95 Ni5.09 D5.22'
_space_group_IT_number           183
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3144
_cell_length_b                   5.3144
_cell_length_c                   4.2541
_cell_volume                     104.051
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Latroche_JSSCBI_2004_1647.cif
_cod_data_source_block           D5.22La0.95Ni5.09
_cod_original_cell_volume        104.0511
_cod_database_code               1532706
First-principles calculations as a tool for structure validation in electron crystallography
Weirich, T. E.; Acta Crystallographica Section A 60 (2004) 75–81; doi:10.1107/S0108767303025042

data_2310714
_publ_section_title
;
 First-principles calculations as a tool for structure validation in
 electron crystallography
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              75
_journal_page_last               81
_journal_paper_doi               10.1107/S0108767303025042
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'Se4 Ti11'
_chemical_name_systematic        'Ti11 Se4'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.9
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   25.51
_cell_length_b                   3.43
_cell_length_c                   19.19
_cell_volume                     1483.941
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Weirich_ACACEQ_2004_1199.cif
_cod_data_source_block           Se4Ti11
_cod_database_code               2310714