#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005287.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_9005287
loop_
_publ_author_name
'Mellini, M.'
'Weiss, Z.'
'Rieder, M.'
'Drabek, M.'
_publ_section_title
;
 Cs-ferriannite as a possible host for waste cesium: crystal
 structure and synthesis
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1265
_journal_page_last               1271
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'Cs0.968 Fe3.824 H2 O12 Si3.124'
_chemical_name_mineral           Ferriannite-(Cs)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.83
_cell_angle_gamma                90
_cell_length_a                   5.487
_cell_length_b                   9.506
_cell_length_c                   10.826
_cell_volume                     556.388
_exptl_crystal_density_diffrn    3.724
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6244'
_[local]_cod_chemical_formula_sum_orig 'Cs.968 Fe3.824 Si3.124 O12 H2'
_cod_database_code               9005287
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs 0.00000 0.50000 0.00000 0.96800
FeM1 0.00000 0.00000 0.50000 0.98400
FeM2 0.00000 0.33220 0.50000 0.98200
SiT 0.07940 0.16660 0.23820 0.78100
FeT 0.07940 0.16660 0.23820 0.21900
O1 0.05950 0.00000 0.18330 1.00000
O2 0.31200 0.24950 0.18470 1.00000
O3 0.13400 0.16670 0.39710 1.00000
O4 0.13270 0.50000 0.40090 1.00000
H 0.08900 0.50000 0.31400 1.00000
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
Cs 0.02170 0.02050 0.01850 0.00000 0.00230 0.00000
FeM1 0.00670 0.00480 0.01280 0.00000 0.00250 0.00000
FeM2 0.00680 0.00480 0.01310 0.00000 0.00120 0.00000
SiT 0.00910 0.00820 0.01090 -0.00020 0.00200 0.00090
FeT 0.00910 0.00820 0.01090 -0.00020 0.00200 0.00090
O1 0.04200 0.03200 0.02800 0.00000 0.00020 0.00000
O2 0.03700 0.04200 0.02500 -0.00100 0.00600 -0.00600
O3 0.00900 0.00800 0.01300 0.00000 0.00200 0.00000
O4 0.01000 0.00700 0.01700 0.00000 0.00100 0.00000