#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005460.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_9005460
loop_
_publ_author_name
'Sarp, H.'
'Cerny, R.'
_publ_section_title
;Rollandite, Cu3(AsO4)2.4H2O, a new mineral: its description and crystal
 structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1045
_journal_page_last               1050
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'As2 Cu3 H8 O12'
_chemical_name_mineral           Rollandite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6906
_cell_length_b                   17.061
_cell_length_c                   9.732
_cell_volume                     944.854
_exptl_crystal_density_diffrn    3.773
_[local]_cod_chemical_formula_sum_orig 'Cu3 As2 O12 H8'
_cod_database_code               9005460
_amcsd_database_code             AMCSD#0006788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
Cu1 0.42640 0.51379 0.35100 0.00990
Cu2 0.02300 0.25000 0.22140 0.00720
As 0.36490 0.10323 0.10043 0.00610
O1 0.01900 0.14630 0.52310 0.01300
O2 0.02400 0.03510 0.31880 0.00900
O3 0.11600 0.06110 0.03650 0.01000
Wat4 0.27500 0.59620 0.23860 0.01100
O5 0.28000 0.17450 0.21500 0.00800
Wat6 0.21400 0.25000 0.82300 0.02500
Wat7 0.36000 0.25000 0.48470 0.01100