data_[Mn4P4S4]
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/c]
_cell_length_a [5.6672]
_cell_length_b [5.6442]
_cell_length_c [5.6529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnPS]
_chemical_formula_sum '[Mn4 P4 S4]'
_cell_volume [158.4801]
_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  0.2464  0.5019  0.7459  1.0
  P  P1  4  0.3406  0.1418  0.6587  1.0
  S  S2  4  0.1631  0.6246  0.3327  1.0
]