data_[K12Mn4S12]
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 [8.3770]
_cell_length_b [12.8545]
_cell_length_c [7.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3MnS3]
_chemical_formula_sum '[K12 Mn4 S12]'
_cell_volume [796.3877]
_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  0.0000  0.1805  0.5000  1.0
  K  K1  4  0.0000  0.2588  0.0000  1.0
  K  K2  4  0.1084  0.5000  0.3568  1.0
  Mn  Mn3  4  0.1493  0.0000  0.1363  1.0
  S  S4  8  0.2135  0.3599  0.7284  1.0
  S  S5  4  0.1092  0.0000  0.8369  1.0
]