#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005751.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_9005751
_chemical_name 'Coquimbite'
loop_
_publ_author_name
'Majzlan J'
'Navrotsky A'
'McCleskey R B'
'Alpers C N'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 18
_journal_year 2006
_journal_page_first 175
_journal_page_last 186
_publ_section_title
;
 Thermodynamic properties and crystal structure refinement of
 ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
 Locality: synthetic
;
_chemical_formula_sum 'Fe2.942 Al1.058 S6 O42 H36'
_cell_length_a 10.9153
_cell_length_b 10.9153
_cell_length_c 17.0770
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1762.031
_symmetry_space_group_name_H-M 'P -3 1 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  'y,-x+y,-z'
  '-y,-x,1/2-z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
  '-x,-y,-z'
  '-x+y,y,1/2-z'
  '-y,x-y,z'
  'y,x,1/2+z'
  'x-y,x,-z'
  'x,x-y,1/2-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
Fe1   0.00000   0.00000   0.00000   0.08600   0.03530
Al1   0.00000   0.00000   0.00000   0.91400   0.03530
Fe2   0.33333   0.66667   0.25000   1.00000   0.03530
Fe3   0.66667   0.33333   0.00330   0.92800   0.03530
Al3   0.66667   0.33333   0.00330   0.07200   0.03530
S   0.24510   0.41450   0.12250   1.00000   0.03390
O1   0.31910   0.34520   0.09180   1.00000   0.04010
O2   0.10560   0.30760   0.15520   1.00000   0.04010
O3   0.22350   0.49420   0.05870   1.00000   0.04010
O4   0.33600   0.51450   0.18330   1.00000   0.04010
Wat5   0.16530   0.07020   0.06350   1.00000   0.04010
Wat6   0.45120   0.11870   0.21220   1.00000   0.04010
Wat7   0.56980   0.16130   0.07370   1.00000   0.04010