#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011011.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_1011011
loop_
_publ_author_name
'Pauling, L'
'Weinbaum, S'
_publ_section_title
;
The Crystal Structure of Enargite, Cu3 As S4
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              48
_journal_page_last               53
_journal_volume                  88
_journal_year                    1934
_chemical_compound_source        'from the Phillipine Islands'
_chemical_formula_structural     'Cu3 As S4'
_chemical_formula_sum            'As Cu3 S4'
_chemical_name_mineral           Enargite
_chemical_name_systematic        'Tricopper(I) tetrathioarsenate'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2bc -2bc'
_symmetry_space_group_name_H-M   'P n m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.46(2)
_cell_length_b                   7.43(2)
_cell_length_c                   6.18(2)
_cell_volume                     296.6
_database_code_amcsd             0010518
_exptl_crystal_density_diffrn    4.409
_exptl_crystal_density_meas      4.43(8)
_cod_database_code               1011011
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
-x,1/2-y,1/2+z
-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
As1 As5+ 2 a 0.82 0. 0. 1. 0 d
Cu1 Cu1+ 2 a 0.165 0. 0.5 1. 0 d
Cu2 Cu1+ 4 b 0.333 0.245 0.99 1. 0 d
S1 S2- 2 a 0.83 0. 0.36 1. 0 d
S2 S2- 2 a 0.14 0. 0.875 1. 0 d
S3 S2- 4 b 0.33 0.255 0.367 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Cu1+ 1.000
S2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010518
