data_[Mn2P2S8]
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 [P2_1/m]
_cell_length_a [11.4540]
_cell_length_b [3.3101]
_cell_length_c [17.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnPS4]
_chemical_formula_sum '[Mn2 P2 S8]'
_cell_volume [670.1494]
_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  2  0.3758  0.2500  0.4973  1
  P  P1  2  0.1250  0.7500  0.4997  1
  S  S2  2  0.0420  0.2500  0.5749  1
  S  S3  2  0.2070  0.2500  0.4253  1
  S  S4  2  0.2870  0.7500  0.5705  1
  S  S5  2  0.4626  0.7500  0.4243  1
]