LMucko/crystallography-open-database huggingface dataset:
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104730
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb0.77 Ba0.23 Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5'
_chemical_formula_weight         352.079
_chemical_name_common            PST-Ba
_chemical_name_systematic        'Ba-doped Lead Scandium Tantalate'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.05291(9)
_cell_length_b                   4.05291
_cell_length_c                   4.05291
_cell_measurement_pressure       2750000
_cell_measurement_temperature    298
_cell_volume                     66.5734(15)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST-Ba_2.75GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (94
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        66.573(4)
_cod_database_code               2104730
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104731
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb0.77 Ba0.23 Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5'
_chemical_formula_weight         352.079
_chemical_name_common            PST-Ba
_chemical_name_systematic        'Ba-doped Lead Scandium Tantalate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.7209(4)
_cell_length_b                   5.7209
_cell_length_c                   14.016(2)
_cell_measurement_pressure       3520000
_cell_measurement_temperature    298
_cell_volume                     397.27(6)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST-Ba_3.52GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (94
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        397.254(17)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2104731
Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
Maier, Bernd J.; Angel, Ross J.; Marshall, William G.; Mihailova, Boriana; Paulmann, Carsten; Engel, Jens M.; Gospodinov, Marin; Welsch, Anna-Maria; Petrova, Dimitrina; Bismayer, Ulrich; Acta Crystallographica Section B 66 (2010) 280–291; doi:10.1107/S0108768110014631

data_2104732
_publ_section_title
;
 Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure
;
_journal_coeditor_code           HW5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               291
_journal_paper_doi               10.1107/S0108768110014631
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Pb0.77 Ba0.23 Sc0.5 Ta0.5 O3'
_chemical_formula_sum            'Ba0.23 O3 Pb0.77 Sc0.5 Ta0.5'
_chemical_formula_weight         352.079
_chemical_name_common            PST-Ba
_chemical_name_systematic        'Ba-doped Lead Scandium Tantalate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.6797(5)
_cell_length_b                   5.6797
_cell_length_c                   13.919(3)
_cell_measurement_pressure       6870000
_cell_measurement_temperature    298
_cell_volume                     388.86(9)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ISIS PEARL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_cod_data_source_file            hw5008.cif
_cod_data_source_block           PST-Ba_6.87GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (94
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        388.86(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2104732
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104736
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'B6 La'
_chemical_formula_weight         203.772
_chemical_name_common            'Lanthanum Hexaboride'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.15706(1)
_cell_length_b                   4.15706(1)
_cell_length_c                   4.15706(1)
_cell_volume                     71.8388(3)
_exptl_absorpt_coefficient_mu    21.62738(11)
_exptl_crystal_density_diffrn    4.71028(2)
_pd_block_id                     2010-05-12T23:22|LaB6|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
LaB6 Phase
    CS_L(@, 3584.60821`_117.29623 min 1000 max 50000)
;
_refine_ls_R_I_factor            0.02147
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_LaB6
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_database_code               2104736
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104737
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            Si
_chemical_formula_weight         28.086
_chemical_name_common            Silicon
_chemical_name_mineral           Silicon
_chemical_name_systematic        Silicon
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.43096(6)
_cell_length_b                   5.43096(6)
_cell_length_c                   5.43096(6)
_cell_volume                     160.188(3)
_exptl_absorpt_coefficient_mu    2.401614(79)
_exptl_crystal_density_diffrn    2.32911(8)
_pd_block_id                     2010-05-12T23:39|Si|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Si Phase
    CS_L(csSilicon, 730.51161`_23.03944 min =100; max =2000;)
    Strain_L(sSilicon, 0.00374`_0.00080_LIMIT_MIN_0.0001)
;
_refine_ls_R_I_factor            0.06253
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Silicon
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        160.1879(53)
_cod_database_code               2104737
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104738
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Fe9 S10'
_chemical_formula_sum            'Fe9 S10'
_chemical_formula_weight         823.255
_chemical_name_common            'Pyrrhotite 5C'
_chemical_name_mineral           'Pyrrhotite 5C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 120.0068(42)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.89967(21)
_cell_length_b                   28.66865(55)
_cell_length_c                   6.88177(27)
_cell_volume                     1178.79(8)
_exptl_absorpt_coefficient_mu    18.9152(13)
_exptl_crystal_density_diffrn    4.63896(32)
_pd_block_id                     2010-05-12T22:18|5Ca2-Strained|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
5Ca2 Strained Phase
    CS_L(cspyrrhotite5, 402.54198`_23.88845 min =100; max =1000;)
    Strain_L(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
    CS_G(cspyrrhotite5, 402.54198`_23.88845_LIMIT_MIN_100 
    min =100; max =1000;)
    Strain_G(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
;
_refine_ls_R_I_factor            0.01171
_cod_data_source_file            kd5037.cif
_cod_data_source_block           Pyrrhotite_5C_a2_Strained
_cod_original_cell_volume        1178.791(81)
_cod_database_code               2104738
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104739
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Fe7 S8'
_chemical_formula_sum            'Fe7 S8'
_chemical_formula_weight         647.435
_chemical_name_common            'Pyrrhotite 4C'
_chemical_name_mineral           'Pyrrhotite 4C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 118.0342(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.91383(28)
_cell_length_b                   6.87079(15)
_cell_length_c                   12.91089(34)
_cell_volume                     932.85(4)
_exptl_absorpt_coefficient_mu    18.66894(84)
_exptl_crystal_density_diffrn    4.61007(21)
_pd_block_id                     2010-05-12T23:52|Pyrrhotite4C|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Phase
    CS_L(cspyrrhotite4H, 400.00000`_35.46383_LIMIT_MIN_400 
    min =400; max =2000;)
    Strain_L(spyrrhotite4H, 0.20000`_0.00565_LIMIT_MAX_0.2 
    min 0.0001 max 0.2)
;
_refine_ls_R_I_factor            0.01490
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Pyrrhotite_4C
_cod_original_cell_volume        932.849(42)
_cod_database_code               2104739
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104740
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Fe7 S8'
_chemical_formula_sum            'Fe7 S8'
_chemical_formula_weight         647.435
_chemical_name_common            'Pyrrhotite 4C'
_chemical_name_mineral           'Pyrrhotite 4C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 117.8317(53)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9380(10)
_cell_length_b                   6.85191(45)
_cell_length_c                   12.94671(98)
_cell_volume                     936.51(13)
_exptl_absorpt_coefficient_mu    18.5959(26)
_exptl_crystal_density_diffrn    4.59203(64)
_pd_block_id
2010-05-12T23:53|Pyrrhotite4C-Strained|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Strained Phase
    CS_L(cspyrrhotite4, 99.05673`_6.02077_LIMIT_MIN_50 
    min =50; max =1000;)
    Strain_L(spyrrhotite4, 0.46149`_0.01537 min 0.0001 max 1)
;
_refine_ls_R_I_factor            0.01191
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Pyrrhotite_4C_Strained
_cod_original_cell_volume        936.51(14)
_cod_database_code               2104740
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104741
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     FeAsS
_chemical_formula_sum            'As Fe S'
_chemical_formula_weight         162.832
_chemical_name_mineral           Arsenopyrite
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 112.191(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.74339(61)
_cell_length_b                   5.66981(53)
_cell_length_c                   5.78711(64)
_cell_volume                     174.49(3)
_exptl_absorpt_coefficient_mu    42.0235(83)
_exptl_crystal_density_diffrn    6.1984(13)
_pd_block_id                     2010-05-13T00:02|Arsenopyrite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Arsenopyrite Phase
    CS_L(csarsenopyrite, 200.00000`_29.16779_LIMIT_MIN_200 
    min =200; max =1000;)
;
_refine_ls_R_I_factor            0.02067
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Arsenopyrite
_cod_original_cell_volume        174.492(35)
_cod_database_code               2104741
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104742
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     FeCuS
_chemical_formula_sum            'Cu Fe S2'
_chemical_formula_weight         183.521
_chemical_name_mineral           Chalcopyrite
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2888(4)
_cell_length_b                   5.2888(4)
_cell_length_c                   10.4221(12)
_cell_volume                     291.52(5)
_exptl_absorpt_coefficient_mu    20.1952(35)
_exptl_crystal_density_diffrn    4.18153(71)
_pd_block_id                     2010-05-13T00:08|Chalcopyrite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Chalcopyrite Phase
    CS_L(cschalcopyrite, 215.77551`_23.42525_LIMIT_MIN_100 
    min =100; max =1000;)
;
_refine_ls_R_I_factor            0.01587
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Chalcopyrite
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        291.521(50)
_cod_database_code               2104742