data_[K16Mn16S24]
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/c]
_cell_length_a [15.8952]
_cell_length_b [14.3009]
_cell_length_c [6.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Mn2S3]
_chemical_formula_sum '[K16 Mn16 S24]'
_cell_volume [1428.4233]
_cell_formula_units_Z [8]
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  8  0.1006  0.0909  0.5687  1
  K  K1  4  0.0000  0.2858  0.7500  1
  K  K2  4  0.0000  0.4331  0.2500  1
  Mn  Mn3  8  0.1906  0.2692  0.2560  1
  Mn  Mn4  8  0.2219  0.4261  0.7994  1
  S  S5  8  0.1196  0.1262  0.0787  1
  S  S6  8  0.1508  0.2952  0.5608  1
  S  S7  8  0.1681  0.4255  0.0872  1
]