#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010940.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_1010940
loop_
_publ_author_name
'Pauling, L'
'Brockway, L O'
_publ_section_title
;
The Crystal Structure of Chalkopyrite Cu Fe S2
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              188
_journal_page_last               194
_journal_volume                  82
_journal_year                    1932
_chemical_formula_structural     'Cu Fe S2'
_chemical_formula_sum            'Cu Fe S2'
_chemical_name_mineral           Chalcopyrite
_chemical_name_systematic        'Copper iron sulfide'
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.24
_cell_length_b                   5.24
_cell_length_c                   10.3
_cell_volume                     282.8
_exptl_crystal_density_meas      4.2(10)
_cod_database_code               1010940
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/4-z
-x,-y,z
x,1/2-y,1/4-z
-y,x,-z
y,1/2+x,1/4+z
y,-x,-z
-y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,y,3/4-z
1/2-x,1/2-y,1/2+z
1/2+x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,-x,3/4+z
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
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Fe1 Fe2+ 4 b 0. 0. 0.5 1. 0 d
S1 S2- 8 d 0.27(1) 0.25 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe2+ 2.000
S2- -2.000
