data_[Mn4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.9170]
_cell_length_b [20.4040]
_cell_length_c [5.9151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Mn2SeS3]
_chemical_formula_sum '[Mn4 Se2 S6]'
_cell_volume [660.1158]
_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  0.2379  0.4428  0.5058  1
  Se  Se1  2  0.5000  0.4646  0.2500  1
  S  S2  2  0.0000  0.3676  0.2500  1
  S  S3  2  0.0000  0.4708  0.7500  1
  S  S4  2  0.5000  0.3699  0.7500  1
]