#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004677.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_9004677
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 A solution to the crystal structures of bismutite and beyerite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              693
_journal_page_last               698
_journal_paper_doi               10.2113/gscanmin.40.2.693
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'C Bi2 O5'
_chemical_name_mineral           Bismutite
_space_group_IT_number           44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.865
_cell_length_b                   3.862
_cell_length_c                   13.675
_cell_volume                     204.122
_exptl_crystal_density_diffrn    8.297
_cod_original_formula_sum        'Bi2 C O5'
_cod_database_code               9004677
loop_
_symmetry_equiv_pos_as_xyz
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
-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
Bi1 0.01470 0.01160 0.02280 0.00000 0.00000 0.00000
Bi2 0.01500 0.00610 0.03030 0.00000 0.00000 0.00000
C 0.01400 0.01400 0.00600 0.00000 0.00000 0.00000
O1 0.01800 0.01900 0.02000 0.00000 0.00000 0.00000
O2 0.01600 0.01000 0.01800 0.00000 0.00000 0.00000
O3 0.03800 0.03700 0.03800 0.00000 0.00000 0.00000
O4 0.03100 0.03300 0.01800 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi1 0.00000 0.00000 0.00000 0.01640
Bi2 0.50000 0.50000 0.18433 0.01710
C 0.00000 0.00000 0.33800 0.01200
O1 0.00000 0.50000 0.10400 0.01900
O2 0.50000 0.00000 0.10200 0.01400
O3 0.00000 0.28600 0.30500 0.03800
O4 0.00000 0.00000 0.44300 0.02700