data_[K4Mn4S8]
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 [P2/c]
_cell_length_a [6.5269]
_cell_length_b [6.5603]
_cell_length_c [10.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KMnS2]
_chemical_formula_sum '[K4 Mn4 S8]'
_cell_volume [413.0038]
_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  0.3820  0.2965  0.8881  1.0
  Mn  Mn1  4  0.0016  0.0819  0.1211  1.0
  S  S2  4  0.0754  0.2363  0.5779  1.0
  S  S3  4  0.2721  0.1702  0.3138  1.0
]