#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004778.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_9004778
_chemical_name 'Melanterite'
loop_
_publ_author_name
'Peterson R C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 41
_journal_year 2003
_journal_page_first 937
_journal_page_last 949
_publ_section_title
;
 The relatinship between Cu content and distortion in the atomic structure
 of melanterite from the Richmond mine, Iron Mountain, California
 Sample: m40a
 Locality: Richmond mine, Iron Mountain, California
;
_chemical_formula_sum 'Fe1.22 Cu.78 S2 O22 H28'
_cell_length_a 14.077
_cell_length_b 6.497
_cell_length_c 10.949
_cell_angle_alpha 90
_cell_angle_beta 105.81
_cell_angle_gamma 90
_cell_volume 963.495
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-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
Fe1   0.00000   0.00000   0.00000   1.00000 ?
Fe2   0.50000   0.00000   0.50000   0.22000 ?
Cu2   0.50000   0.00000   0.50000   0.78000 ?
S   0.77100  -0.03520   0.32500   1.00000   0.02848
O1   0.79630  -0.03660   0.46510   1.00000   0.03734
O2   0.85620   0.03970   0.28370   1.00000   0.04576
O3   0.68790   0.10270   0.27680   1.00000   0.04148
O4   0.74640  -0.24230   0.27490   1.00000   0.04099
Wat5  -0.11270  -0.11190   0.07010   1.00000   0.06270
Wat6   0.10160  -0.04470   0.18410   1.00000   0.04686
Wat7  -0.02840   0.29830   0.06860   1.00000   0.04524
Wat8   0.51830  -0.04850   0.32640   1.00000   0.04171
Wat9   0.42950   0.26390   0.44000   1.00000   0.04690
Wat10   0.34650  -0.16260   0.44190   1.00000   0.04600
Wat11   0.36910   0.00860   0.11310   1.00000   0.04074