#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004776.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_9004776
_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: n73
 Locality: Richmond mine, Iron Mountain, California
;
_chemical_formula_sum 'Fe1.52 Cu.48 S2 O22 H28'
_cell_length_a 14.079
_cell_length_b 6.505
_cell_length_c 10.947
_cell_angle_alpha 90
_cell_angle_beta 105.77
_cell_angle_gamma 90
_cell_volume 964.833
_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   0.52000 ?
Cu2   0.50000   0.00000   0.50000   0.48000 ?
S   0.77250  -0.03220   0.32450   1.00000   0.02298
O1   0.79510  -0.03190   0.46460   1.00000   0.02771
O2   0.85910   0.03700   0.28650   1.00000   0.03697
O3   0.69040   0.10620   0.27300   1.00000   0.03480
O4   0.74450  -0.24200   0.27570   1.00000   0.03646
Wat5  -0.11050  -0.11000   0.07190   1.00000   0.05829
Wat6   0.09940  -0.04310   0.18380   1.00000   0.03726
Wat7  -0.02920   0.29740   0.06810   1.00000   0.03610
Wat8   0.51960  -0.04600   0.32360   1.00000   0.03382
Wat9   0.43060   0.27700   0.44190   1.00000   0.03603
Wat10   0.35020  -0.14800   0.43960   1.00000   0.03611
Wat11   0.36560   0.00900   0.11390   1.00000   0.03809