#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010581.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_1010581
loop_
_publ_author_name
'Rahlfs, P'
_publ_section_title
;
Ueber die kubischen Hochtemperaturmodifikationen der Sulfide und
Telluride des Silbers und des einwertigen Kupfers
;
_journal_coden_ASTM              ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first              157
_journal_page_last               194
_journal_volume                  31
_journal_year                    1936
_chemical_formula_structural     'Cu2 Se'
_chemical_formula_sum            'Cu2 Se'
_chemical_name_systematic        'Copper(I) selenide - $-alpha'
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      196
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.840(6)
_cell_length_b                   5.840(6)
_cell_length_c                   5.840(6)
_cell_volume                     199.2
_exptl_crystal_density_meas      6.84
_cod_database_code               1010581
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Se1 Se2- 4 a 0. 0. 0. 1. 0 d
Cu1 Cu1+ 4 c 0.25 0.25 0.25 1. 0 d
Cu2 Cu1+ 4 b 0.5 0.5 0.5 0.25 0 d
Cu3 Cu1+ 16 e 0.3333 0.3333 0.3333 0.0938 0 d
Cu4 Cu1+ 16 e 0.6667 0.6667 0.6667 0.0938 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se2- -2.000
Cu1+ 1.000
