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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009986.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_9009986
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 H2.752 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
_cod_original_formula_sum        'Cu As.667 O3 H2.752'
_cod_database_code               9009986
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