data_global
_chemical_name_mineral 'Murunskite'
loop_
_publ_author_name
'Mujica C'
'Paez J'
'Llanos J'
_journal_name_full 'Materials Research Bulletin'
_journal_volume 29 
_journal_year 1994
_journal_page_first 263
_journal_page_last 268
_publ_section_title
;
 Synthesis and crystal structure of layered chalcogenides [KCuFeS2 and KCuFeSe2]
;
_database_code_amcsd 0014368
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K (Cu Fe) S2'
_cell_length_a 3.837
_cell_length_b 3.837
_cell_length_c 13.384
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 197.047
_exptl_crystal_density_diffrn      3.752
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.00000   1.00000   0.04750
Cu   0.00000   0.50000   0.25000   0.50000   0.03060
Fe   0.00000   0.50000   0.25000   0.50000   0.03060
S   0.00000   0.00000   0.35080   1.00000   0.02890
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
K 0.05480 0.05480 0.03280 0.00000 0.00000 0.00000
Cu 0.02510 0.02510 0.04160 0.00000 0.00000 0.00000
Fe 0.02510 0.02510 0.04160 0.00000 0.00000 0.00000
S 0.02650 0.02650 0.03390 0.00000 0.00000 0.00000