#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/71/1527168.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_1527168
loop_
_publ_author_name
'Boon, J.W.'
'MacGillavry, C.H.'
_publ_section_title
;
 The crystal structure of potassium thioferrite K Fe S2 and sodium
 thiochromite Na Cr S2
;
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first              910
_journal_page_last               920
_journal_volume                  61
_journal_year                    1942
_chemical_formula_sum            'Fe K S2'
_chemical_name_systematic        'K (Fe S2)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.05
_cell_length_b                   11.28
_cell_length_c                   5.4
_cell_volume                     396.741
_citation_journal_id_ASTM        RTCPA3
_cod_data_source_file            Boon_RTCPA3_1942_1528.cif
_cod_data_source_block           Fe1K1S2
_cod_original_cell_volume        396.7412
_cod_original_formula_sum        'Fe1 K1 S2'
_cod_database_code               1527168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S1 S-2 0.195 0.111 0.1 1 0.0
Fe1 Fe+3 0 -0.008 0.25 1 0.0
K1 K+1 0 0.355 0.25 1 0.0
