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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009403.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_9009403
_chemical_name 'Szenicsite'
loop_
_publ_author_name
'Stolz J'
'Armbruster T'
_journal_name_full "Neues Jahrbuch fur Mineralogie, Monatshefte"
_journal_volume 1998
_journal_year 1998
_journal_page_first 278
_journal_page_last 288
_publ_section_title
;
 X-ray single-crystal structure refinement of szenicsite, Cu3MoO4(OH)4,
 and its relation to the structure of antlerite, Cu3SO4(OH)4
 Locality: Jardinera No. 1, Inca de Oro, Atacama, Chile
;
_chemical_formula_sum 'Cu3 Mo O8 H4'
_cell_length_a 12.559
_cell_length_b 8.518
_cell_length_c 6.072
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 649.568
_symmetry_space_group_name_H-M 'P n n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Cu1   0.36739   0.23160   0.24939   0.01824
Cu2   0.50000   0.50000   0.50000   0.01862
Cu3   0.50000   0.50000   0.00000   0.01925
Mo   0.13090   0.37588   0.00000   0.01688
O4   0.23140   0.23320   0.00000   0.02432
O5   0.14230   0.49150   0.23770   0.02558
O6   0.00770   0.27750   0.00000   0.02596
O1   0.46260   0.22670   0.00000   0.01963
H1   0.50600   0.12600   0.00000   0.06459
O2   0.27510   0.24230   0.50000   0.02090
H2   0.25600   0.34700   0.50000   0.05953
O3   0.39920   0.47110   0.25050   0.01988
H3   0.33600   0.53300   0.26000   0.06206