#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004775.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_9004775
_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-53
 Locality: Richmond mine, Iron Mountain, California
;
_chemical_formula_sum 'Fe1.535 Cu.415 Zn.05 S2 O22 H28'
_cell_length_a 14.071
_cell_length_b 6.505
_cell_length_c 10.958
_cell_angle_alpha 90
_cell_angle_beta 105.69
_cell_angle_gamma 90
_cell_volume 965.633
_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   0.53520 ?
Cu2   0.50000   0.00000   0.50000   0.41500 ?
Zn2   0.50000   0.00000   0.50000   0.04980 ?
S   0.77210  -0.03160   0.32460   1.00000   0.02783
O1   0.79610  -0.03180   0.46460   1.00000   0.03580
O2   0.85980   0.03810   0.28650   1.00000   0.04160
O3   0.68950   0.11030   0.27450   1.00000   0.04051
O4   0.74570  -0.24060   0.27550   1.00000   0.03913
Wat5  -0.11290  -0.11640   0.07030   1.00000   0.05633
Wat6   0.10170  -0.04500   0.18320   1.00000   0.04159
Wat7  -0.02930   0.29670   0.06790   1.00000   0.03895
Wat8   0.51940  -0.04420   0.32210   1.00000   0.03963
Wat9   0.43040   0.27610   0.44100   1.00000   0.04206
Wat10   0.35020  -0.15150   0.44090   1.00000   0.04228
Wat11   0.36560   0.00700   0.11350   1.00000   0.04096