data_[Th12Co6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Co  1.8800  1.3500  0.7683
  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 [18.0312]
_cell_length_b [4.1135]
_cell_length_c [8.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Co3Se2S]
_chemical_formula_sum '[Th12 Co6 Se4 S2]'
_cell_volume [602.1800]
_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
[
  Th  Th0  4  0.0123  0.0000  0.7405  1
  Th  Th1  4  0.1530  0.5000  0.6009  1
  Th  Th2  4  0.1773  0.5000  0.0677  1
  Co  Co3  4  0.1664  0.0000  0.8357  1
  Co  Co4  2  0.0000  0.5000  0.5000  1
  Se  Se5  4  0.1670  0.0000  0.3348  1
  S  S6  2  0.0000  0.5000  0.0000  1
]