LMucko/crystallography-open-database huggingface dataset:
; Acta Crystallographica, Section B 61 (2005) 511–527; doi:

data_2100311
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C3 H7 N1'
_chemical_formula_sum            'C3 H7 N'
_chemical_formula_weight         57.10
_chemical_melting_point          190
_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
_cell_angle_beta                 117.469(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.507(3)
_cell_length_b                   9.122(3)
_cell_length_c                   9.790(3)
_cell_measurement_temperature    170
_cell_volume                     753.2(4)
_diffrn_ambient_temperature      170
_exptl_crystal_density_diffrn    1.007
_cod_duplicate_entry             2100166
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3 H7 N1'
_cod_database_code               2100311
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100312
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.924
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4302
_cell_length_b                   6.4217
_cell_length_c                   17.3636
_cell_volume                     692.808
_cod_duplicate_entry             2100167
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100312
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100313
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.224
_cell_angle_beta                 98.6303
_cell_angle_gamma                89.3018
_cell_formula_units_Z            2
_cell_length_a                   6.4454
_cell_length_b                   6.465
_cell_length_c                   8.3971
_cell_volume                     344.632
_cod_duplicate_entry             2100168
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100313
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100314
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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
_cell_angle_beta                 88.951
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3701
_cell_length_b                   16.9795
_cell_length_c                   6.487
_cell_volume                     701.524
_cod_duplicate_entry             2100169
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100314
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100315
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.634
_cell_angle_beta                 96.6441
_cell_angle_gamma                86.5482
_cell_formula_units_Z            2
_cell_length_a                   7.8007
_cell_length_b                   5.6275
_cell_length_c                   8.9558
_cell_volume                     352.048
_cod_duplicate_entry             2100170
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100315
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100316
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                121.33
_cell_angle_beta                 74.3073
_cell_angle_gamma                133.892
_cell_formula_units_Z            2
_cell_length_a                   7.8592
_cell_length_b                   7.3337
_cell_length_c                   10.2168
_cell_volume                     358.589
_cod_duplicate_entry             2100171
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100316
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100317
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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
_cell_angle_beta                 78.3204
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7455
_cell_length_b                   15.6501
_cell_length_c                   8.1342
_cell_volume                     716.264
_cod_duplicate_entry             2100172
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100317
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100318
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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
_cell_angle_beta                 89.645
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4237
_cell_length_b                   8.6118
_cell_length_c                   12.929
_cell_volume                     715.214
_cod_duplicate_entry             2100173
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100318
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100319
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 71.1273
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4113
_cell_length_b                   12.8292
_cell_length_c                   8.9624
_cell_volume                     697.543
_cod_duplicate_entry             2100174
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100319
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100320
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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
_cell_angle_beta                 147.098
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1358
_cell_length_b                   7.2263
_cell_length_c                   16.7948
_cell_volume                     1459.3
_cod_duplicate_entry             2100175
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100320
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100321
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_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
_cell_angle_beta                 101.694
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7272
_cell_length_b                   7.5677
_cell_length_c                   16.8721
_cell_volume                     716.087
_cod_duplicate_entry             2100176
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100321
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100322
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.6867
_cell_angle_beta                 86.8885
_cell_angle_gamma                135.26
_cell_formula_units_Z            2
_cell_length_a                   9.1059
_cell_length_b                   6.4606
_cell_length_c                   8.6843
_cell_volume                     350.975
_cod_duplicate_entry             2100177
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100322
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100323
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.4438
_cell_angle_beta                 77.757
_cell_angle_gamma                90.4327
_cell_formula_units_Z            2
_cell_length_a                   6.3867
_cell_length_b                   6.4716
_cell_length_c                   8.7393
_cell_volume                     350.503
_cod_duplicate_entry             2100178
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100323
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100324
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.0581
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4497
_cell_length_b                   6.3318
_cell_length_c                   17.2165
_cell_volume                     702.638
_cod_duplicate_entry             2100179
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 N2 O2 H10'
_cod_struct_determination_method theoretical
_cod_database_code               2100324