#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/03/1010318.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_1010318
loop_
_publ_author_name
'Gross, R'
'Gross, N'
_publ_section_title
;
Die Atomanordnung des Kupferkieses und die Struktur der
Beruehrungsflaechen gesetzmaessig verwachsener
Kristalle
;
_journal_coden_ASTM              NJMBLA
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie, Geologie und Palaeontologie. Beilage (-
1925)
;
_journal_page_first              113
_journal_page_last               135
_journal_volume                  48
_journal_year                    1923
_chemical_formula_structural     'Cu Fe S2'
_chemical_formula_sum            'Cu Fe S2'
_chemical_name_systematic        'Copper iron sulfide'
_space_group_IT_number           111
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      111
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.27
_cell_length_b                   5.27
_cell_length_c                   5.194
_cell_volume                     144.3
_cod_database_code               1010318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-y,x,-z
y,-x,-z
y,x,z
-y,-x,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+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 1 d 0.5 0.5 0. 1. 0 d
Fe1 Fe2+ 2 f 0.5 0. 0.5 1. 0 d
S1 S2- 4 n 0.25 0.25 0.19(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe2+ 2.000
S2- -2.000
