#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000046.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_5000046
loop_
_publ_author_name
'Fuess, H'
'Kratz, T'
'Toepel-Schadt, J'
'Miehe, G'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              335
_journal_page_last               346
_journal_volume                  179
_journal_year                    1987
_chemical_name_mineral           Arsenopyrite
_chemical_name_systematic        'Iron arsenic sulfide'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'C 1 1 21/d'
_cell_angle_alpha                90
_cell_angle_beta                 89.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.5456(7)
_cell_length_b                   9.451(2)
_cell_length_c                   5.6492(8)
_cell_volume                     349.5
_cod_database_code               5000046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/4+x,3/4+y,1/2-z
3/4-x,1/4-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
3/4+x,1/4+y,1/2-z
1/4-x,3/4-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
Fe1 Fe0 8 ? 0.2769(1) 0.0042(1) 0.0035(1) 1. 0 d
As1 As0 8 ? -0.0067(1) 0.1425(1) 0.1286(1) 1. 0 d
S1 S0 8 ? 0.5081(1) 0.1638(1) 0.1309(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
As0 0.000
S0 0.000
