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#$Date: 2018-07-01 18:06:00 +0300 (Sun, 01 Jul 2018) $
#$Revision: 208743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/50/2005005.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_2005005
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            'Bi7.68 O12.16 Ti0.32'
_chemical_formula_weight         1814.8
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.7069(6)
_cell_length_b                   7.7069(6)
_cell_length_c                   5.6735(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_measurement_wavelength     1.54056
_cell_volume                     336.98(4)
_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         35.58
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    8.942
_refine_ls_number_parameters     9
_refine_ls_number_reflns         '32 groups of'
_refine_ls_R_factor_obs          0.043
_refine_ls_structure_factor_coef Inet
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1066.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 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        336.98
_cod_original_formula_sum        'Bi7.68 Ti0.32 O12.16'
_cod_database_code               2005005
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,Ti 1.0 8 g 0 0.254(3) 0.234(3) 1.9(2)
O1 0.96 8 f 0.300(4) 0.300(4) 0 3.1(3)
O2 1.0 4 d 0 0.5 0.380(7) 2.3(5)
O3 0.16 2 a 0 0 0 0(4)
O4 0.08 2 b 0 0 0.5 5(21)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Bi,Ti O1 2.20(3) yes
Bi,Ti O1 2.69(3) yes
Bi,Ti O2 2.07(3) yes
Bi,Ti O2 2.76(4) yes
Bi,Ti O3 2.37(2) yes
Bi,Ti O4 2.47(2) yes
