data_[Mn6Se6S6]
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 [Cm]
_cell_length_a [13.3320]
_cell_length_b [3.3536]
_cell_length_c [20.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnSeS]
_chemical_formula_sum '[Mn6 Se6 S6]'
_cell_volume [934.4857]
_cell_formula_units_Z [6]
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  0.0540  0.5000  0.4883  1
  Mn  Mn1  2  0.3866  0.5000  0.3921  1
  Mn  Mn2  2  0.4430  0.5000  0.6158  1
  Se  Se3  2  0.0175  0.5000  0.3717  1
  Se  Se4  2  0.0820  0.5000  0.6068  1
  Se  Se5  2  0.1835  0.0000  0.4855  1
  S  S6  2  0.2685  0.0000  0.3811  1
  S  S7  2  0.3494  0.0000  0.6540  1
  S  S8  2  0.4318  0.5000  0.5045  1
]