#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012863
loop_
_publ_author_name
'Sarp, H.'
'Cerny, R.'
_publ_section_title
;
 Theoparacelsite, Cu3(OH)2As2O7, a new mineral:
 its description and crystal structure
 Locality: near Nice, France
;
_journal_name_full               'Archives des Sciences, Geneve'
_journal_page_first              7
_journal_page_last               14
_journal_volume                  54
_journal_year                    2001
_chemical_formula_sum            'As0.667 Cu H2.77 O3'
_chemical_name_mineral           Theoparacelsite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3212
_cell_length_b                   2.9377
_cell_length_c                   4.6644
_cell_volume                     114.022
_[local]_cod_data_source_file    12974.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Cu As.667 O3 H2.77'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,y,-z
1/2-x,-y,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_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 1.00000 0.01970
As 0.25000 0.50000 0.54430 0.66667 0.02630
O-H1 0.08760 0.50000 0.77980 0.22222 0.02120
O1 0.08760 0.50000 0.77980 0.77778 0.02120
O-H2 0.25000 0.00000 0.36800 0.22222 0.10200
O2 0.25000 0.00000 0.36800 0.77778 0.10200