#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004678.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_9004678
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_volume                  40
_journal_year                    2002
_chemical_formula_sum            'C2 Bi2 Ca O8'
_chemical_name_mineral           Beyerite
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7729
_cell_length_b                   3.7742
_cell_length_c                   21.726
_cell_volume                     309.371
_exptl_crystal_density_diffrn    6.549
_[local]_cod_chemical_formula_sum_orig 'Bi2 Ca C2 O8'
_cod_database_code               9004678
_amcsd_database_code             AMCSD#0005731
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
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
Bi 0.01110 0.01140 0.00910 0.00000 0.00000 0.00000
Ca 0.01110 0.01000 0.01190 0.00000 0.00000 0.00000
C 0.01200 0.02600 0.00400 0.00000 0.00000 0.00000
O1 0.00600 0.00700 0.00000 0.00000 0.00000 0.00000
O2 0.01400 0.01500 0.01800 0.00000 0.00000 0.00700
O3 0.03100 0.02400 0.00400 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
Bi 0.00000 0.00000 -0.30915 0.01051
Ca 0.00000 0.00000 0.50000 0.01090
C 0.50000 0.50000 0.41070 0.01400
O1 0.50000 0.00000 0.25580 0.00500
O2 0.50000 0.20700 0.43790 0.01580
O3 0.50000 0.50000 0.34980 0.02000