#------------------------------------------------------------------------------
#$Date: 2018-06-13 03:01:30 +0100 (Wed, 13 Jun 2018) $
#$Revision: 208306 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010025.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_1010025
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
The Symmetry and Crystal Structure of the Minerals of the Arsenopyrite
Group.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              83
_journal_page_last               113
_journal_volume                  95
_journal_year                    1936
_chemical_formula_structural     'Fe As S'
_chemical_formula_sum            'As Fe S'
_chemical_name_systematic        'Iron arsenide sulfide (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc (x+1/2*z,y,1/2*z)'
_space_group_name_H-M_alt        'B 1 21/d 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.51
_cell_length_b                   5.65
_cell_length_c                   6.42
_cell_volume                     345.0
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_database_code               1010025
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 1/4-x,1/2+y,1/4-z
4 3/4+x,1/2-y,3/4+z
5 1/2+x,y,1/2+z
6 1/2-x,-y,1/2-z
7 3/4-x,1/2+y,3/4-z
8 1/4+x,1/2-y,1/4+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
Fe1 Fe2+ 8 ? 0. 0. 0.275 1. 0 d
As1 As0 8 ? 0.147 0.128 0. 1. 0 d
S1 S2- 8 ? 0.167 0.132 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
As0 0.000
S2- -2.000