LMucko/crystallography-open-database huggingface dataset:
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104139
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.125'
_chemical_formula_weight         561.36
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.805(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9117(2)
_cell_length_b                   6.7296(3)
_cell_length_c                   4.09129(19)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     107.699(9)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6525
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_number_constraints    1
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.0457
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0308
_cod_data_source_file            ck5030.cif
_cod_data_source_block           VII
_cod_original_cell_volume        107.699(12)
_cod_database_code               2104139
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104140
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3.122'
_chemical_formula_weight         561.15
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.805(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9113(3)
_cell_length_b                   6.7290(5)
_cell_length_c                   4.0912(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     107.676(13)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    91.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6511
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.79
_refine_ls_number_constraints    8
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0070
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0318
_cod_data_source_file            ck5030.cif
_cod_data_source_block           VIII
_cod_original_cell_volume        107.674(16)
_cod_database_code               2104140
Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 < <i>x</i> {łeq} 0.5)
Christensen, Jeppe; Lidin, Sven; Malaman, Bernard; Venturini, Gerard; Acta Crystallographica Section B 64 (2008) 272–280; doi:10.1107/S0108768108005119

data_2104141
_publ_section_title
;
 Vacancy-ordering effects in AlB~2~-type ErGe~2 {-~ <i>x</i>} (0.4 <
 <i>x</i> {\/leq} 0.5)
;
_journal_coeditor_code           CK5030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768108005119
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Er2 Ge3'
_chemical_formula_weight         552.29
_chemical_name_systematic        ' ?'
_space_group_ssg_name            X2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8901(10)
_cell_length_b                   6.6544(11)
_cell_length_c                   4.0980(8)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     106.08(4)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    92.354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    8.6425
_exptl_crystal_F_000             476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.79
_refine_ls_number_constraints    8
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0070
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0318
_cod_data_source_file            ck5030.cif
_cod_data_source_block           IX
_cod_original_cell_volume        106.081(15)
_cod_database_code               2104141
Structure and electron density of oxysulfide Sm~2~Ti~2~S~2~O~4.9~, a visible-light-responsive photocatalyst
Yashima, Masatomo; Ogisu, Kiyonori; Domen, Kazunari; Acta Crystallographica Section B 64 (2008) 291–298; doi:10.1107/S0108768108007532

data_2104142
_publ_section_title
;
 Structure and electron density of oxysulfide Sm~2~Ti~2~S~2~O~4.9~, a
 visible-light-responsive photocatalyst
;
_journal_coeditor_code           OG5028
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               298
_journal_paper_doi               10.1107/S0108768108007532
_journal_volume                  64
_journal_year                    2008
_chemical_formula_analytical     'O9.84 S4 Sm4 Ti4'
_chemical_formula_sum            'O9.84 S4 Sm4 Ti4'
_chemical_formula_weight         1078.61
_chemical_name_common            'samarium titanium oxysulfide'
_chemical_name_systematic
;
samarium titanium oxysulfide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.82123(2)
_cell_length_b                   3.82123(2)
_cell_length_c                   22.96371(12)
_cell_measurement_temperature    298.7
_cell_volume                     335.311(3)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_data_collection       'RIGAKU software (Toraya et al., 1996)'
_computing_molecular_graphics    'VESTA [Momma and Izumi (2006)]'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      298.7
_diffrn_measurement_device_type
;a multiple-detector system with Ge(111) analyzer crystals, Soller slits and
scintillation counters (Toraya et al., 1996)
;
_diffrn_radiation_monochromator  'Ge(111) analyzer crystals'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.20643
_exptl_crystal_density_diffrn    5.341496
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_number_parameters     10
_refine_ls_number_reflns         274
_cod_data_source_file            og5028.cif
_cod_data_source_block           I
_cod_original_cell_volume        335.312(3)
_cod_database_code               2104142
Orientational ordering in the low-temperature stable phases of deuterated thiophene
Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.; Acta Crystallographica Section B 64 (2008) 589–595; doi:10.1107/S0108768108015103

data_2104211
_publ_section_title
;
 Orientational ordering in the low-temperature stable phases of
 deuterated thiophene
;
_journal_coeditor_code           KD5024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768108015103
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C4 D4 S'
_chemical_formula_structural     C4D4S
_chemical_formula_sum            'C4 D4 S'
_chemical_formula_weight         88
_chemical_name_common            thiophene
_chemical_name_systematic        'deuterated thiophene'
_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                90.00000
_cell_angle_beta                 89.996(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.05278(19)
_cell_length_b                   7.50396(9)
_cell_length_c                   10.1632(2)
_cell_measurement_temperature    100
_cell_volume                     842.93(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.45000
_exptl_crystal_colour            colourless
_refine_ls_number_parameters     40
_refine_ls_number_reflns         527
_refine_ls_number_restraints     0
_cod_data_source_file            kd5024.cif
_cod_data_source_block           100K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104211
_cod_database_fobs_code          2104211
Orientational ordering in the low-temperature stable phases of deuterated thiophene
Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.; Acta Crystallographica Section B 64 (2008) 589–595; doi:10.1107/S0108768108015103

data_2104212
_publ_section_title
;
 Orientational ordering in the low-temperature stable phases of
 deuterated thiophene
;
_journal_coeditor_code           KD5024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768108015103
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C4 D4 S'
_chemical_formula_structural     C4D4S
_chemical_formula_sum            'C4 D4 S'
_chemical_formula_weight         88
_chemical_name_common            thiophene
_chemical_name_systematic        'deuterated thiophene'
_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                90.00000
_cell_angle_beta                 89.989(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.02171(18)
_cell_length_b                   7.42951(10)
_cell_length_c                   10.09755(18)
_cell_measurement_temperature    1.5
_cell_volume                     826.85(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1.5
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.45000
_refine_ls_number_parameters     41
_refine_ls_number_reflns         517
_refine_ls_number_restraints     0
_cod_data_source_file            kd5024.cif
_cod_data_source_block           1.5K
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2104212
Orientational ordering in the low-temperature stable phases of deuterated thiophene
Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.; Acta Crystallographica Section B 64 (2008) 589–595; doi:10.1107/S0108768108015103

data_2104213
_publ_section_title
;
 Orientational ordering in the low-temperature stable phases of
 deuterated thiophene
;
_journal_coeditor_code           KD5024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768108015103
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C4 D4 S'
_chemical_formula_structural     C4D4S
_chemical_formula_sum            'C4.572 D4.572 S1.143'
_chemical_formula_weight         88
_chemical_name_common            thiophene
_chemical_name_systematic        'deuterated thiophene'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   5.52260(10)
_cell_length_b                   7.62000(9)
_cell_length_c                   10.2688(2)
_cell_measurement_temperature    155
_cell_volume                     432.134(13)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      155
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.45000
_refine_ls_number_parameters     31
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_cod_data_source_file            kd5024.cif
_cod_data_source_block           155K
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

Manual corrections:
_cell_formula_units_Z            4
_chemical_formula_sum            'C4 D4 S'
but the number is 8 instead, modified also the weight formula to account 
for extra atoms ordering
16-5-2013 Luca
;
_cod_original_cell_volume        432.133(13)
_cod_original_sg_symbol_H-M      'P B N M'
_cod_database_code               2104213
_cod_database_fobs_code          2104213
Orientational ordering in the low-temperature stable phases of deuterated thiophene
Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.; Acta Crystallographica Section B 64 (2008) 589–595; doi:10.1107/S0108768108015103

data_2104214
_publ_section_title
;
 Orientational ordering in the low-temperature stable phases of
 deuterated thiophene
;
_journal_coeditor_code           KD5024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768108015103
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C4 D4 S'
_chemical_formula_weight         84.1
_chemical_name_systematic        ' ?'
_space_group_ssg_name            P21(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.996
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5169
_cell_length_b                   7.5335
_cell_length_c                   10.1817
_cell_modulation_dimension       1
_cell_volume                     423.167
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      115
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.45
_exptl_absorpt_coefficient_mu    0.001
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    1.3202
_exptl_crystal_F_000             135
_refine_ls_extinction_method     none
_refine_ls_number_parameters     4
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0011
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0471
_cod_data_source_file            kd5024.cif
_cod_data_source_block           115K
_cod_original_cell_volume        423.1703
_cod_original_formula_sum        'C4 D4 S1'
_cod_database_code               2104214
Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase
Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude; Acta Crystallographica Section B 64 (2008) 713–724; doi:10.1107/S0108768108025287

data_2104255
_publ_section_title
;
 Synchrotron powder diffraction characterization of the zeolite-based
 (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline--mordenite)
 guest--host phase
;
_journal_coeditor_code           CK5032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               724
_journal_paper_doi               10.1107/S0108768108025287
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
;
|Na6(O2NC6H4N(CH3)2)1.94|[Al6Si42O96] MOR{[001](12-ring)}(Cmcm)
;
_chemical_formula_moiety
;
0.121(C8 H10 N2 O2),O5.25 Si2.65,O0.75 Al0.375,Na0.375'
;
_chemical_formula_sum
'C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625'
_chemical_formula_weight         202.26
_chemical_name_common            (dmpNA-MOR)
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   18.04416(6)
_cell_length_b                   20.40681(6)
_cell_length_c                   7.49986(2)
_cell_measurement_temperature    90
_cell_volume                     2761.627(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type  'Image plate'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00171
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_cod_data_source_file            ck5032.cif
_cod_data_source_block           90K
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2761.626(14)
_cod_database_code               2104255