data_global
_amcsd_formula_title 'Fe K S2'
loop_
_publ_author_name
'Bronger W'
'Kyas A'
'Muller P'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 70 
_journal_year 1987
_journal_page_first 262
_journal_page_last 270
_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
 _cod_database_code 1008338
;
_database_code_amcsd 0016249
_chemical_formula_sum 'Fe K S2'
_cell_length_a 7.084
_cell_length_b 11.303
_cell_length_c 5.394
_cell_angle_alpha 90
_cell_angle_beta 113.2
_cell_angle_gamma 90
_cell_volume 396.975
_exptl_crystal_density_diffrn      2.662
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.00000   0.99668   0.25000
K1   0.00000   0.35720   0.25000
S1   0.19600   0.10980   0.10680
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01760 0.01930 0.01140 0.00000 0.00640 0.00000
K1 0.02830 0.02910 0.02700 0.00000 0.00620 0.00000
S1 0.02470 0.02390 0.01720 -0.00820 0.00930 -0.00280