#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9005754
loop_
_publ_author_name
'Hybler J'
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Locality: Roznava, Slovakia
 Sample: ROZ
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Fe3.44 H4 O9 Si1.56'
_[local]_cod_chemical_formula_sum_orig 'Fe3.44 Si1.56 O9 H4'
_chemical_name_mineral           Cronstedtite
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.501
_cell_length_b                   5.501
_cell_length_c                   7.106
_cell_volume                     186.225
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
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
FeM1 0.66540 0.00000 0.50000 1.00000 0.01110
SiT1 0.33333 0.66667 0.10290 0.78000 0.01260
FeT1 0.33333 0.66667 0.10290 0.22000 0.01260
O1 0.44800 0.00000 0.02600 1.00000 0.03900
O-h1 0.00000 0.00000 0.35300 1.00000 0.01700
O-h2 0.33300 0.00000 0.64100 1.00000 0.01600
O4 0.33333 0.66667 0.34900 1.00000 0.01800
H1 0.00000 0.00000 0.20500 1.00000 0.03800
H2 0.33200 0.00000 0.75500 1.00000 0.03800
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
FeM1 0.00990 0.00990 0.01360 0.00500 0.00010 0.00000
SiT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000
FeT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000
O1 0.05100 0.04500 0.01800 0.02200 0.00000 0.00000
Oh1 0.02200 0.02200 0.00800 0.01100 0.00000 0.00000
Oh2 0.01600 0.01700 0.01400 0.00800 0.00100 0.00000
O4 0.02000 0.02000 0.01400 0.01000 0.00000 0.00000
_cod_database_code 9005754