#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005753.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_9005753
_chemical_name 'Cronstedtite'
loop_
_publ_author_name
'Hybler J'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 18
_journal_year 2006
_journal_page_first 197
_journal_page_last 205
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Locality: Lostwithiel, England
 Sample: LOS
 Note: 1T polytype
;
_chemical_formula_sum 'Fe3.578 Si1.422 O9 H4'
_cell_length_a 5.495
_cell_length_b 5.495
_cell_length_c 7.090
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 185.401
_symmetry_space_group_name_H-M 'P 3 1 m'
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_Uiso_or_equiv
FeM1   0.66540   0.00000   0.50000   1.00000   0.00960
SiT1   0.33333   0.66667   0.10180   0.71100   0.01080
FeT1   0.33333   0.66667   0.10180   0.28900   0.01080
O1   0.44340   0.00000   0.02470   1.00000   0.03500
O-h1   0.00000   0.00000   0.35140   1.00000   0.01400
O-h2   0.33220   0.00000   0.63880   1.00000   0.01300
O4   0.33333   0.66667   0.34620   1.00000   0.01400
H1   0.00000   0.00000   0.21900   1.00000   0.03800
H2   0.35600   0.00000   0.75000   1.00000   0.03800