LMucko/crystallography-open-database huggingface dataset:
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101593
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cl6 H3 In K3 O1.5'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   16.563(7)
_cell_length_b                   16.563(7)
_cell_length_c                   18.563(6)
_cell_volume                     5092(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527s
_cod_original_formula_sum        'H3 Cl6 In1 K3 O1.5'
_cod_database_code               2101593
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101594
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'K1.14 Mg0.57 O4 Si1.43'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   8.9570(10)
_cell_length_b                   8.9570(10)
_cell_length_c                   5.2810(10)
_cell_volume                     423.68(10)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527t
_cod_database_code               2101594
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101595
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Al F5 H4 Hg2 O4'
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   9.353(5)
_cell_length_b                   9.353(5)
_cell_length_c                   7.241(6)
_cell_volume                     633.4(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527u
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-09
;
_cod_original_sg_symbol_Hall     'I 4 -2ab'
_cod_original_formula_sum        'H4 Al1 F5 Hg2 O4'
_cod_database_code               2101595
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101596
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'F18 Nb3 O Rb5'
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   15.525(3)
_cell_length_b                   15.525(3)
_cell_length_c                   7.794(3)
_cell_volume                     1878.6(9)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527v
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-09
;
_cod_original_sg_symbol_Hall     'I 4 -2ab'
_cod_original_formula_sum        'F18 Nb3 O1 Rb5'
_cod_database_code               2101596
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101597
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ag S2 Yb'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 41b -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   5.356
_cell_length_b                   5.356
_cell_length_c                   11.803
_cell_volume                     338.590
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527w
_cod_original_formula_sum        'Ag1 S2 Yb1'
_cod_database_code               2101597
New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 790–805; doi:10.1107/S0108768196004594

data_2101598
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4<i>mm</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ni2 O8 Sr V2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   12.1617(13)
_cell_length_b                   12.1617(13)
_cell_length_c                   8.3247(14)
_cell_volume                     1231.3(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            an0527.cif
_cod_data_source_block           AN0527x
_cod_original_formula_sum        'Ni2 O8 Sr1 V2'
_cod_database_code               2101598
The <i>ab initio</i> crystal structure determination of vapour-deposited methyl fluoride by high-resolution neutron powder diffraction
Ibberson, R. M.; Prager, M.; Acta Crystallographica Section B 52 (1996) 892–895; doi:10.1107/S010876819600599X

data_2101599
_publ_section_title
;
 The <i>ab initio</i> crystal structure determination of
 vapour-deposited methyl fluoride by high-resolution neutron powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              892
_journal_page_last               895
_journal_paper_doi               10.1107/S010876819600599X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C D3 F'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.0
_cell_angle_beta                 101.8420(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.43730(10)
_cell_length_b                   7.50230(10)
_cell_length_c                   3.9598(2)
_cell_volume                     187.167(10)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    1.313
_cod_data_source_file            an0529.cif
_cod_data_source_block           an0529a
_cod_original_cell_volume        187.16
_cod_original_formula_sum        'C1 D3 F1'
_cod_database_code               2101599
Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions
Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.; Acta Crystallographica Section B 52 (1996) 896–898; doi:10.1107/S0108768196006702

data_2101600
_publ_section_title
;
 Neutron powder diffraction study of \a-Ti(HPO~4~)~2~.H~2~O and
 \a-Hf(HPO~4~)~2~.H~2~O; H-atom positions
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              896
_journal_page_last               898
_journal_paper_doi               10.1107/S0108768196006702
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Ti (H P O4 )2 , 2H2 O'
_chemical_formula_sum            'H4 O9 P2 Ti'
_chemical_formula_weight         257.87
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.206(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4.00
_cell_length_a                   8.6110(3)
_cell_length_b                   4.9933(2)
_cell_length_c                   16.1507(7)
_cell_volume                     651.70(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59000
_exptl_crystal_density_diffrn    2.6282
_exptl_crystal_F_000             512.0
_cod_data_source_file            an0530.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101600
Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions
Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.; Acta Crystallographica Section B 52 (1996) 896–898; doi:10.1107/S0108768196006702

data_2101601
_publ_section_title
;
 Neutron powder diffraction study of \a-Ti(HPO~4~)~2~.H~2~O and
 \a-Hf(HPO~4~)~2~.H~2~O; H-atom positions
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              896
_journal_page_last               898
_journal_paper_doi               10.1107/S0108768196006702
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Hf (H P O 4 )2 , 2H2 O'
_chemical_formula_sum            'H4 Hf O9 P2'
_chemical_formula_weight         388.46
_chemical_name_systematic        ?
_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                90.00000
_cell_angle_beta                 111.234(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4.00
_cell_length_a                   8.9955(5)
_cell_length_b                   5.2439(3)
_cell_length_c                   16.2240(10)
_cell_volume                     713.37(8)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59000
_diffrn_reflns_reduction_process ?
_exptl_crystal_density_diffrn    3.6170
_exptl_crystal_description       ?
_exptl_crystal_F_000             712.0
_cod_data_source_file            an0530.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H4 Hf1 O9  P2'
_cod_database_code               2101601
Incommensurate modulated disorder in Ba~0.85~Ca~2.15~In~6~O~12~
Baldinozzi, G.; Goutenoire, F.; Hervieu, M.; Suard, E.; Grebille, D.; Acta Crystallographica Section B 52 (1996) 780–789; doi:10.1107/S0108768196006519

data_2101605
_publ_section_title
;
 Incommensurate modulated disorder in Ba~0.85~Ca~2.15~In~6~O~12~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              780
_journal_page_last               789
_journal_paper_doi               10.1107/S0108768196006519
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_weight         1083.82
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   9.88800(10)
_cell_length_b                   9.88800(10)
_cell_length_c                   3.21700(10)
_cell_volume                     272.395(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    5.44
_cod_data_source_file            du0409.cif
_cod_data_source_block           du0409a
_cod_original_cell_volume        272.4
_cod_database_code               2101605
Structures and isomerization in diamminedichloropalladium(II)
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.; Acta Crystallographica Section B 52 (1996) 909–916; doi:10.1107/S0108768196005988

data_2101618
_publ_section_title
;
 Structures and isomerization in diamminedichloropalladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              909
_journal_page_last               916
_journal_paper_doi               10.1107/S0108768196005988
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (N H3 )2]'
_chemical_formula_moiety         '[Pd Cl2 (N H3 )2]'
_chemical_formula_sum            'Cl2 H6 N2 Pd'
_chemical_formula_weight         211.39
_chemical_name_systematic        'cis-diammine dichloro palladiun(II)'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           'DBW3.2S (Wiles & Young, 1981)'
_cell_angle_alpha                96.604(4)
_cell_angle_beta                 97.290(4)
_cell_angle_gamma                104.691(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3121(2)
_cell_length_b                   6.4984(2)
_cell_length_c                   3.38860(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      13
_cell_volume                     131.786(7)
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            120
_exptl_absorpt_coefficient_mu    36.445
_exptl_crystal_density_diffrn    2.6632
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     26
_refine_ls_number_reflns         120
_refine_ls_R_factor_obs          0.097
_refine_ls_weighting_details     'w = 1/Y'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_cod_data_source_file            ab0347.cif
_cod_data_source_block           cis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/Y'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        131.78
_cod_original_formula_sum        'H6 Cl2 N2 Pd'
_cod_database_code               2101618
Structures and isomerization in diamminedichloropalladium(II)
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.; Acta Crystallographica Section B 52 (1996) 909–916; doi:10.1107/S0108768196005988

data_2101619
_publ_section_title
;
 Structures and isomerization in diamminedichloropalladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              909
_journal_page_last               916
_journal_paper_doi               10.1107/S0108768196005988
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_moiety         '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_sum            'Cl2 H6 N2 Pd'
_chemical_formula_weight         211.39
_chemical_name_systematic        'trans-diammine dichloro palladiun(II)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'DBW3.2S (Wiles & Young, 1981)'
_cell_angle_alpha                103.311(5)
_cell_angle_beta                 102.454(3)
_cell_angle_gamma                100.609(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5398(3)
_cell_length_b                   6.8571(4)
_cell_length_c                   6.3573(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      63
_cell_measurement_theta_min      13
_cell_volume                     262.58(2)
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            175
_exptl_absorpt_coefficient_mu    36.581
_exptl_crystal_density_diffrn    2.6732
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_refine_ls_number_reflns         175
_refine_ls_R_factor_obs          0.094
_refine_ls_weighting_details     'w = 1/Y'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.091
_cod_data_source_file            ab0347.cif
_cod_data_source_block           trans
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/Y'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        262.63
_cod_original_formula_sum        'H6 Cl2 N2 Pd'
_cod_database_code               2101619
Structures and isomerization in diamminedichloropalladium(II)
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.; Acta Crystallographica Section B 52 (1996) 909–916; doi:10.1107/S0108768196005988

data_2101620
_publ_section_title
;
 Structures and isomerization in diamminedichloropalladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              909
_journal_page_last               916
_journal_paper_doi               10.1107/S0108768196005988
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_moiety         '[Pd Cl2 (N H3 )2 ]'
_chemical_formula_sum            'Cl2 H6 N2 Pd'
_chemical_formula_weight         211.39
_chemical_name_systematic        'beta-trans-diammine dichloro palladiun(II)'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S (Wiles & Young, 1981)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.1540(2)
_cell_length_b                   8.1482(2)
_cell_length_c                   7.79450(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      75
_cell_measurement_theta_min      18
_cell_volume                     517.870(19)
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            135
_exptl_absorpt_coefficient_mu    37.098
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_meas      ?
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_refine_ls_number_reflns         135
_refine_ls_R_factor_obs          0.111
_refine_ls_weighting_details     'w = 1/Y'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.109
_cod_data_source_file            ab0347.cif
_cod_data_source_block           btrans
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/Y'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        517.87
_cod_original_formula_sum        'H6 Cl2 N2 Pd'
_cod_database_code               2101620