#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008695.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_1008695
_chemical_name_systematic          'Potassium iron sulfide'
_chemical_formula_structural       'K Fe S2'
_chemical_formula_sum              'Fe K S2'
_publ_section_title
;
The antiferromagnetic structures of K Fe S2, Rb Fe S2, K Fe Se2, and Rb
Fe Se2 and the correlation between magnetic moments and crystal field
calculations
;
loop_
_publ_author_name
  'Bronger, W'
  'Kyas, A'
  'Muller, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    70
_journal_year                      1987
_journal_page_first                262
_journal_page_last                 270
_cell_length_a                     7.082(4)
_cell_length_b                     11.329(4)
_cell_length_c                     5.403(3)
_cell_angle_alpha                  90
_cell_angle_beta                   113.2(1)
_cell_angle_gamma                  90
_cell_volume                       398.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  K1+    1.000
  S2-   -2.000
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   Fe3+   4 e 0. 0.002(2) 0.25 1.  0 d
  K1    K1+    4 e 0. 0.359(3) 0.25 1.  0 d
  S1    S2-    8 f 0.186(5) 0.109(2) 0.123(6) 1.  0 d
_refine_ls_R_factor_all            0.062
_cod_database_code 1008695
_journal_paper_doi 10.1016/0022-4596(87)90065-X