data_[K4Mn8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.3387]
_cell_length_b [3.9767]
_cell_length_c [6.8487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMn2S3]
_chemical_formula_sum '[K4 Mn8 S12]'
_cell_volume [594.3656]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  K  K0  4  0.0927  0.5000  0.5646  1.0
  Mn  Mn1  4  0.0605  0.0000  0.0448  1.0
  Mn  Mn2  4  0.2226  0.5000  0.0972  1.0
  S  S3  4  0.0011  0.0000  0.7407  1.0
  S  S4  4  0.1167  0.5000  0.0928  1.0
  S  S5  4  0.2374  0.5000  0.7710  1.0
]