data_[Mn4P2S12]
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 [18.0801]
_cell_length_b [2.9677]
_cell_length_c [18.2440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2PS6]
_chemical_formula_sum '[Mn4 P2 S12]'
_cell_volume [978.9166]
_cell_formula_units_Z [2]
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  0.1586  0.0000  0.5171  1
  P  P1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.0915  0.5000  0.5889  1
  S  S3  4  0.1076  0.5000  0.4332  1
  S  S4  4  0.2435  0.5000  0.5684  1
]