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#$Date: 2018-08-07 15:42:10 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/50/2005004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005004
loop_
_publ_author_name
'Ducke, J.'
'Trömel, M.'
'Hohlwein, D.'
'Kizler, P.'
_publ_section_title
;
 Yttrium and Titanium Bismuthates with Structures Related to
 β-Bi₂O₃
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1329
_journal_page_last               1331
_journal_paper_doi               10.1107/S0108270195011267
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Bi7.5 O12 Y0.5'
_chemical_formula_weight         1803.8
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           'P 4n 2n -1n'
_space_group_name_H-M_alt        'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.7451(7)
_cell_length_b                   7.7451(7)
_cell_length_c                   5.6351(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_measurement_wavelength     1.54056
_cell_volume                     338.03(6)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2167
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         35.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    8.860
_refine_ls_number_parameters     8
_refine_ls_number_reflns         '36 groups of'
_refine_ls_R_factor_obs          0.041
_refine_ls_structure_factor_coef Inet
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the symmetry operation id associated with operation 'y+1/2,x+1/2,z+1/2'
 from '1' to '16' in order to make all of the id values unique.

 Antanas Vaitkus,
 2018-08-07

 Correcting the _atom_site_Wyckoff_symbol data item values by recording the
 incorrectly placed site symmetry multiplicity values using a
 separate _atom_site_site_symmetry_multiplicity data item.

 Antanas Vaitkus,
 2018-07-02

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        338.03
_cod_original_sg_symbol_Hall     'P -4 2n -1n'
_cod_original_formula_sum        'Bi7.5 Y0.5 O12'
_cod_database_code               2005004
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x+1/2,z+1/2
3 -x,-y,z
4 y+1/2,-x+1/2,z+1/2
5 x+1/2,-y+1/2,-z+1/2
6 y,x,-z
7 -x+1/2,y+1/2,-z+1/2
8 -y,-x,-z
9 -x+1/2,-y+1/2,-z+1/2
10 y,-x,-z
11 x+1/2,y+1/2,-z+1/2
12 -y,x,-z
13 -x,y,z
14 -y+1/2,-x+1/2,z+1/2
15 x,-y,z
16 y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Bi,Y 1.0 8 g 0 0.258(2) 0.234(2) 2.0(2)
O1 0.98 8 f 0.302(3) 0.302(3) 0 3.6(4)
O2 0.93 4 d 0 0.5 0.393(6) 2.0(5)
O3 0.22 2 a 0 0 0 4(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Bi,Y O1 2.19(4) yes
Bi,Y O1 2.71(5) yes
Bi,Y O2 2.08(3) yes
Bi,Y O2 2.68(3) yes
Bi,Y O3 2.39(3) yes
