#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012773.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_9012773
loop_
_publ_author_name
'Krivovichev, S. V.'
'Filatov, S. K.'
'Burns, P. C.'
_publ_section_title
;
 The Jahn-Teller distortion of copper coordination polyhedra in the alluaudite
 structural type: Crystal structure of bradaczekite, NaCu4(AsO4)3
;
_journal_name_full
'Zapiski Vserossijskogo Mineralogicheskogo Obshchestva'
_journal_page_first              1
_journal_page_last               8
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum            'As3 Cu4 Na O12'
_chemical_name_mineral           Bradaczekite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.793
_cell_angle_gamma                90
_cell_length_a                   12.053
_cell_length_b                   12.432
_cell_length_c                   7.2529
_cell_volume                     961.421
_exptl_crystal_density_diffrn    4.794
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_13179'
_[local]_cod_chemical_formula_sum_orig 'Na Cu4 As3 O12'
_cod_database_code               9012773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.49240 0.25000 0.02090
Cu1 0.00000 0.00439 0.25000 0.00990
Cu2 0.78021 0.34367 0.86019 0.01080
Cu3 0.00000 0.76511 0.25000 0.01400
As1 0.22752 0.38288 0.12152 0.00710
As2 0.00000 0.22278 0.25000 0.00760
O1 0.16720 0.50530 0.11800 0.01280
O2 0.89700 0.12300 0.24180 0.01070
O3 0.38190 0.38930 0.17630 0.01360
O4 0.22120 0.30750 0.30800 0.01060
O5 0.14560 0.33280 0.87860 0.01080
O6 -0.04300 0.29710 0.03650 0.01440