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#$Date: 2016-02-07 20:15:22 +0200 (Sun, 07 Feb 2016) $
#$Revision: 176254 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011039.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_1011039
loop_
_publ_author_name
'Takané, Katsutashi'
_publ_section_title
;
 Crystal Structure of Enargite (Cu₃AsS₄)
;
_journal_coden_ASTM              PIATA8
_journal_issue                   9
_journal_name_full               'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first              524
_journal_page_last               527
_journal_paper_doi               10.2183/pjab1912.9.524
_journal_volume                  9
_journal_year                    1933
_chemical_formula_structural     'Cu3 (As S4)'
_chemical_formula_sum            'As Cu3 S4'
_chemical_name_mineral           Enargite
_chemical_name_systematic        'Tricopper tetrathioarsenate'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.403(50)
_cell_length_b                   6.162(30)
_cell_length_c                   3.687(30)
_cell_volume                     145.5
_cod_database_code               1011039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+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 Cu1+ 4 g 0.106 0.228 0. 0.75 0 d
As1 As5+ 4 g 0.106 0.228 0. 0.25 0 d
S1 S2- 4 g 0.764 0.3 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
As5+ 5.000
S2- -2.000
