data_[Mn2P2S6]
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 [P-1]
_cell_length_a [6.0564]
_cell_length_b [6.0579]
_cell_length_c [7.2639]
_cell_angle_alpha [82.3714]
_cell_angle_beta [74.0492]
_cell_angle_gamma [60.2898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnPS3]
_chemical_formula_sum '[Mn2 P2 S6]'
_cell_volume [222.5574]
_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  0.3398  0.3416  0.0001  1.0
  P  P1  2  0.0505  0.0014  0.8419  1.0
  S  S2  2  0.0762  0.3265  0.7705  1.0
  S  S3  2  0.2516  0.0010  0.2289  1.0
  S  S4  2  0.4010  0.6760  0.7654  1.0
]