#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/12/9011269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011269
loop_
_publ_author_name
'Radaev, S. F.'
'Muradyan, L. A.'
'Simonov, V. I.'
_publ_section_title
;
 Atomic structure and crystal chemistry of sillenites:
 Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33
 Note: anisoB's from ICSD
 Note: z(Bi) corrected
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1107/S0108768190007492
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi12.672 O19.32 Zn0.33'
_chemical_name_mineral           Sillenite
_space_group_IT_number           197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.207
_cell_length_b                   10.207
_cell_length_c                   10.207
_cell_formula_units_Z            2
_cell_volume                     1063.394
_database_code_amcsd             0009845
_exptl_crystal_density_diffrn    9.303
_cod_original_formula_sum        'Bi12.672 Zn.33 O19.32'
_cod_database_code               9011269
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-z,x,-y
1/2-z,1/2+x,1/2-y
z,-x,-y
1/2+z,1/2-x,1/2-y
z,x,y
1/2+z,1/2+x,1/2+y
y,-z,-x
1/2+y,1/2-z,1/2-x
-y,-z,x
1/2-y,1/2-z,1/2+x
-y,z,-x
1/2-y,1/2+z,1/2-x
y,z,x
1/2+y,1/2+z,1/2+x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi 0.00929 0.02116 0.01283 0.00375 -0.00042 0.00327
O1 0.01151 0.01663 0.01404 -0.00317 -0.00311 0.00301
O2 0.01367 0.01367 0.01367 0.00517 0.00517 0.00517
O3 0.01367 0.01367 0.01367 0.00517 0.00517 0.00517
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi 0.17655 0.31821 0.01379 1.00000 0.01798
ZnM 0.00000 0.00000 0.00000 0.33000 0.01127
BiM -0.02000 -0.02000 -0.02000 0.16800 0.01115
O1 0.13539 0.25132 0.48631 1.00000 0.01520
O2 0.18757 0.18757 0.18757 1.00000 0.01482
O3 0.88989 0.88989 0.88989 0.83000 0.01760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009845
