data_[Mn8Se4S6]
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 [C2/m]
_cell_length_a [11.9222]
_cell_length_b [3.5583]
_cell_length_c [8.8534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn4Se2S3]
_chemical_formula_sum '[Mn8 Se4 S6]'
_cell_volume [330.1055]
_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  0.1033  0.5000  0.9012  1
  Mn  Mn1  4  0.2014  0.0000  0.2959  1
  Se  Se2  4  0.1001  0.5000  0.3951  1
  S  S3  4  0.2089  0.0000  0.8097  1
  S  S4  2  0.0000  0.0000  0.0000  1
]