#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009856.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_9009856
loop_
_publ_author_name
'Heyding, R. D.'
'Murray, R. M.'
_publ_section_title
;
 Crystal structures of Cu1.8Se, Cu3Se2, alpha- and gamma=CuSe, CuSe2, and CuSe2II
 Locality: Beaverlodge Region, Saskatchewan, Canada
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              841
_journal_page_last               848
_journal_volume                  54
_journal_year                    1976
_chemical_formula_sum            'Cu3 Se2'
_chemical_name_mineral           Umangite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.4024
_cell_length_b                   6.4024
_cell_length_c                   4.2786
_cell_volume                     175.383
_exptl_crystal_density_diffrn    6.600
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12654'
_cod_database_code               9009856
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-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
Cu1 0.00000 0.00000 0.00000 0.02913
Cu2 0.64700 0.85300 0.21900 0.02913
Se 0.27200 0.77200 0.26400 0.02406