#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004779.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_9004779
_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: 98-rp-36
 Locality: Richmond mine, Iron Mountain, California
;
_chemical_formula_sum 'Fe1.212 Cu.14 Zn.648 S2 O22 H28'
_cell_length_a 14.052
_cell_length_b 6.496
_cell_length_c 11.026
_cell_angle_alpha 90
_cell_angle_beta 105.61
_cell_angle_gamma 90
_cell_volume 969.350
_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   0.21180 ?
Cu2   0.50000   0.00000   0.50000   0.13980 ?
Zn2   0.50000   0.00000   0.50000   0.64840 ?
S   0.77290  -0.03010   0.32390   1.00000   0.01485
O1   0.79480  -0.03240   0.46390   1.00000   0.02366
O2   0.86370   0.03810   0.28690   1.00000   0.02632
O3   0.69150   0.11710   0.27470   1.00000   0.02459
O4   0.74450  -0.23650   0.27510   1.00000   0.02591
Wat5  -0.11280  -0.12000   0.07120   1.00000   0.04184
Wat6   0.10060  -0.04660   0.18580   1.00000   0.02932
Wat7  -0.03070   0.29360   0.06920   1.00000   0.02335
Wat8   0.52050  -0.04400   0.31930   1.00000   0.02801
Wat9   0.43030   0.28310   0.44100   1.00000   0.02702
Wat10   0.35250  -0.14229   0.44170   1.00000   0.02599
Wat11   0.36310   0.00470   0.11330   1.00000   0.03109