#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004774.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_9004774
_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: M10b
 Locality: Richmond mine, Iron Mountain, California
;
_chemical_formula_sum 'Fe1.8 Cu.2 S2 O22 H28'
_cell_length_a 14.060
_cell_length_b 6.505
_cell_length_c 10.943
_cell_angle_alpha 90
_cell_angle_beta 105.75
_cell_angle_gamma 90
_cell_volume 963.273
_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   0.80000 ?
Cu2   0.50000   0.00000   0.50000   0.20000 ?
S   0.77300  -0.02960   0.32410   1.00000   0.02080
O1   0.79540  -0.02980   0.46420   1.00000   0.02860
O2   0.86280   0.03690   0.28870   1.00000   0.03111
O3   0.69080   0.11480   0.27330   1.00000   0.03660
O4   0.74590  -0.23930   0.27480   1.00000   0.03138
Wat5  -0.11300  -0.11520   0.06890   1.00000   0.05025
Wat6   0.10260  -0.04350   0.18360   1.00000   0.03579
Wat7  -0.03040   0.29580   0.06690   1.00000   0.03217
Wat8   0.52070  -0.04150   0.31970   1.00000   0.03486
Wat9   0.42990   0.28400   0.44170   1.00000   0.03474
Wat10   0.35270  -0.14470   0.43990   1.00000   0.03527
Wat11   0.36370   0.00470   0.11400   1.00000   0.03423