data_[Mn4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0680]
_cell_length_b [10.5087]
_cell_length_c [7.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnPS3]
_chemical_formula_sum '[Mn4 P4 S12]'
_cell_volume [450.7762]
_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
[
  Mn  Mn0  4  0.0000  0.3327  0.0000  1.0
  P  P1  4  0.0515  0.0000  0.1561  1.0
  S  S2  8  0.2379  0.1628  0.2284  1.0
  S  S3  4  0.2491  0.5000  0.2282  1.0
]