LMucko/crystallography-open-database huggingface dataset:
The orthorhombic modification of lithium chloride monohydrate
Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica, Section E 59 (2003) i20–i21; doi:10.1107/S1600536803001594

data_2201759
_publ_section_title
;
The orthorhombic modification of lithium chloride monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i20
_journal_page_last               i21
_journal_paper_doi               10.1107/S1600536803001594
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li Cl, H2 O'
_chemical_formula_moiety         '(Li +), (Cl -), (H2 O)'
_chemical_formula_structural     'Li Cl, H2 O'
_chemical_formula_sum            'Cl H2 Li O'
_chemical_formula_weight         60.41
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6259(13)
_cell_length_b                   7.7107(16)
_cell_length_c                   7.6592(13)
_cell_measurement_temperature    173(2)
_cell_volume                     450.37(14)
_database_code_amcsd             0010397
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.782
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'H2 Cl Li O'
_cod_database_code               2201759
_amcsd_formula_title             LiCl*H2O
Dilithium selenate hydrate, Li~2~SeO~4~.H~2~O
Johnston, Magnus G.; Harrison, William T. A.; Acta Crystallographica, Section E 59 (2003) i25–i27; doi:10.1107/S1600536803002526

data_2201760
_publ_section_title
;
Dilithium selenate hydrate, Li~2~SeO~4~.H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i25
_journal_page_last               i27
_journal_paper_doi               10.1107/S1600536803002526
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li2 (Se O4), H2 O'
_chemical_formula_structural     'Li2 (Se O4), H2 O'
_chemical_formula_sum            'H2 Li2 O5 Se'
_chemical_formula_weight         174.86
_chemical_melting_point          'decomposes before melting'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.634(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5798(3)
_cell_length_b                   5.0284(3)
_cell_length_c                   8.4521(5)
_cell_measurement_temperature    293(2)
_cell_volume                     226.00(2)
_database_code_amcsd             0010398
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.570
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201760
_amcsd_formula_title             Li2SeO4*H2O
Ag~1.49~Mn^II^~1.49~Mn^III^~1.51~(AsO~4~)~3~
Brahim, Ayed; Amor, Haddad; Acta Crystallographica, Section E 59 (2003) i77–i79; doi:10.1107/S1600536803005816

data_2201761
_publ_section_title
;
Ag~1.49~Mn^II^~1.49~Mn^III^~1.51~(AsO~4~)~3~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536803005816
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ag1.49 Mn3 (As O4)3'
_chemical_formula_structural     'Ag1.49 As3 Mn3 O12'
_chemical_formula_sum            'Ag1.49 As3 Mn3 O12'
_chemical_formula_weight         742.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.262(2)
_cell_length_b                   12.934(3)
_cell_length_c                   6.7070(10)
_cell_measurement_temperature    293(2)
_cell_volume                     974.1(3)
_database_code_amcsd             0010409
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.062
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201761
_amcsd_formula_title             Ag1.49Mn3(AsO4)3
Sc~2~TiO~5~, an entropy-stabilized pseudobrookite-type compound
Kolitsch, Uwe; Tillmanns, Ekkehart; Acta Crystallographica, Section E 59 (2003) i36–i39; doi:10.1107/S1600536803003544

data_2201762
_publ_section_title
;
Sc~2~TiO~5~, an entropy-stabilized pseudobrookite-type compound
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i36
_journal_page_last               i39
_journal_paper_doi               10.1107/S1600536803003544
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Sc2 Ti1 O5'
_chemical_formula_structural     'Sc2 Ti1 O5'
_chemical_formula_sum            'O5 Sc2 Ti'
_chemical_formula_weight         217.82
_chemical_name_common            'scandium titanate'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8510(10)
_cell_length_b                   10.131(2)
_cell_length_c                   10.287(2)
_cell_measurement_temperature    293(2)
_cell_volume                     401.34(15)
_database_code_amcsd             0010400
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.605
_cod_database_code               2201762
_amcsd_formula_title             Sc2TiO5
HgB~4~O~7~, a member of the isotypic M^II^B~4~O~7~ family (M^II^ = Mg, Mn, Zn, Cd)
Weil, Matthias; Acta Crystallographica, Section E 59 (2003) i40–i42; doi:10.1107/S1600536803003611

data_2201763
_publ_section_title
;
HgB~4~O~7~, a member of the isotypic M^II^B~4~O~7~ family
(M^II^ = Mg, Mn, Zn, Cd)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i40
_journal_page_last               i42
_journal_paper_doi               10.1107/S1600536803003611
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Hg B4 O7'
_chemical_formula_structural     'Hg B4 O7'
_chemical_formula_sum            'B4 Hg O7'
_chemical_formula_weight         355.83
_chemical_name_common
;
Mercury(II) tetraborate
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3994(13)
_cell_length_b                   8.8066(6)
_cell_length_c                   14.1370(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1045.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.520
_cod_database_code               2201763
Bi~3~ScMo~2~O~12~: the difference from Bi~3~FeMo~2~O~12~
Kolitsch, Uwe; Tillmanns, Ekkehart; Acta Crystallographica, Section E 59 (2003) i43–i46; doi:10.1107/S160053680300374X

data_2201764
_publ_section_title
;
Bi~3~ScMo~2~O~12~: the difference from Bi~3~FeMo~2~O~12~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S160053680300374X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Bi3.04 Sc0.96 Mo2 O12'
_chemical_formula_structural     'Bi3.041 Sc0.959 Mo2 O12'
_chemical_formula_sum            'Bi3.041 Mo2 O12 Sc0.959'
_chemical_formula_weight         1055.78
_chemical_name_common            'bismuth scandium molybdate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.996(3)
_cell_length_b                   11.601(2)
_cell_length_c                   5.3190(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.912
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201764
KPrF~4~
Werner, Franz; Weil, Matthias; Kubel, Frank; Acta Crystallographica, Section E 59 (2003) i47–i49; doi:10.1107/S1600536803005178

data_2201765
_publ_section_title
;
KPrF~4~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i47
_journal_page_last               i49
_journal_paper_doi               10.1107/S1600536803005178
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K Pr F4'
_chemical_formula_moiety         'K Pr F4'
_chemical_formula_structural     'K Pr F4'
_chemical_formula_sum            'F4 K Pr'
_chemical_formula_weight         256.01
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2727(8)
_cell_length_b                   3.7821(5)
_cell_length_c                   15.578(3)
_cell_measurement_temperature    293(2)
_cell_volume                     369.58(9)
_database_code_amcsd             0010403
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.601
_cod_database_code               2201765
_amcsd_formula_title             KPrF4
Li~3~Sc(MoO~4~)~3~: substitutional disorder on three (Li,Sc) sites
Kolitsch, Uwe; Tillmanns, Ekkehart; Acta Crystallographica, Section E 59 (2003) i55–i58; doi:10.1107/S1600536803004872

data_2201766
_publ_section_title
;
Li~3~Sc(MoO~4~)~3~: substitutional disorder on three (Li,Sc) sites
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i55
_journal_page_last               i58
_journal_paper_doi               10.1107/S1600536803004872
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     'Li3 Sc (Mo O4)3'
_chemical_formula_sum            'Li3 Mo3 O12 Sc'
_chemical_formula_weight         545.60
_chemical_name_common            'lithium scandium molybdate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1300(10)
_cell_length_b                   10.560(2)
_cell_length_c                   17.745(4)
_cell_measurement_temperature    293(2)
_cell_volume                     961.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.770
_cod_original_formula_sum        'Li3 Mo3 O12 Sc1'
_cod_database_code               2201766
Tetragonal form of barium cobalt disilicate, Ba~2~CoSi~2~O~7~
El Bali, Brahim; Zavalij, Peter Y.; Acta Crystallographica, Section E 59 (2003) i59–i61; doi:10.1107/S1600536803006329

data_2201770
_publ_section_title
;
Tetragonal form of barium cobalt disilicate, Ba~2~CoSi~2~O~7~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i59
_journal_page_last               i61
_journal_paper_doi               10.1107/S1600536803006329
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ba2 Co Si2 O7'
_chemical_formula_structural     'Ba2 Co Si2 O7'
_chemical_formula_sum            'Ba2 Co O7 Si2'
_chemical_formula_weight         501.79
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1709(7)
_cell_length_b                   8.1709(7)
_cell_length_c                   5.3374(7)
_cell_measurement_temperature    293(2)
_cell_volume                     356.34(6)
_database_code_amcsd             0010406
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.677
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2201770
_amcsd_formula_title             Ba2CoSi2O7
Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate, K~2~Mn(H~2~P~2~O~7~)~2~.2H~2~O
Alaoui Tahiri, Aziz; Ouarsal, Rachid; Lachkar, Mohammed; Zavalij, Peter Y.; El Bali, Brahim; Acta Crystallographica, Section E 59 (2003) i68–i69; doi:10.1107/S1600536803007189

data_2201771
_publ_section_title
;
Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate,
K~2~Mn(H~2~P~2~O~7~)~2~.2H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i68
_journal_page_last               i69
_journal_paper_doi               10.1107/S1600536803007189
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     'K2 Mn (H2 P2 O7)2 (H2 O)2'
_chemical_formula_sum            'H8 K2 Mn O16 P4'
_chemical_formula_weight         521.08
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7613(8)
_cell_length_b                   11.1627(9)
_cell_length_c                   13.3949(11)
_cell_measurement_temperature    294(2)
_cell_volume                     1459.5(2)
_database_code_amcsd             0010408
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    2.371
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2201771
_amcsd_formula_title             K2Mn(H2P2O7)2*2H2O
K~2~MoO~2~P~2~O~7~
Zid, Mohamed Faouzi; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica, Section E 59 (2003) i65–i67; doi:10.1107/S1600536803007001

data_2201962
_publ_section_title
;
K~2~MoO~2~P~2~O~7~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i65
_journal_page_last               i67
_journal_paper_doi               10.1107/S1600536803007001
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 Mo O2 P2 O7'
_chemical_formula_moiety         'K2 Mo1 O9 P2'
_chemical_formula_sum            'K2 Mo O9 P2'
_chemical_formula_weight         380.1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7780(10)
_cell_length_b                   8.0216(9)
_cell_length_c                   15.5950(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1704.9(3)
_database_code_amcsd             0010407
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.962
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'K2 Mo1 O9 P2'
_cod_database_code               2201962
_amcsd_formula_title             K2MoO2P2O7
1,4-Diphenyl-2,3-dithien-3-ylcyclopentadien-1-one
Linehan, Justin; Crundwell, Guy; Herron, Steven R.; Kantardjieff, Katherine A.; Acta Crystallographica, Section E 59 (2003) o466–o468; doi:10.1107/S1600536803005737

data_2201991
_publ_section_title
;
1,4-Diphenyl-2,3-dithien-3-ylcyclopentadien-1-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o466
_journal_page_last               o468
_journal_paper_doi               10.1107/S1600536803005737
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H16 O S2'
_chemical_formula_moiety         'C25 H16 O S2'
_chemical_formula_sum            'C25 H16 O S2'
_chemical_formula_weight         396.50
_chemical_melting_point          454
_chemical_name_common
;
1,4-diphenyl-2,3-di-3-thienylcyclopentadienone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2902(19)
_cell_length_b                   10.4773(9)
_cell_length_c                   8.8835(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1975.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.333
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201991
α-BaCaAlF~7~
Werner, Franz; Weil, Matthias; Acta Crystallographica, Section E 59 (2003) i17–i19; doi:10.1107/S1600536803001259

data_2202038
_publ_section_title
;
\a-BaCaAlF~7~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i17
_journal_page_last               i19
_journal_paper_doi               10.1107/S1600536803001259
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ba Ca Al F7'
_chemical_formula_structural     'Ba Ca Al F7'
_chemical_formula_sum            'Al Ba Ca F7'
_chemical_formula_weight         337.40
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.319(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3664(5)
_cell_length_b                   5.3846(6)
_cell_length_c                   18.8262(19)
_cell_measurement_temperature    293(2)
_cell_volume                     543.55(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.123
_cod_original_sg_symbol_Hall     '-p 2yac'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2202038