data_[Th12Co2Se6S4]
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 [7.0821]
_cell_length_b [12.2760]
_cell_length_c [7.3742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6CoSe3S2]
_chemical_formula_sum '[Th12 Co2 Se6 S4]'
_cell_volume [607.2581]
_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  8  0.2366  0.1615  0.2224  1
  Th  Th1  4  0.2490  0.0000  0.7738  1
  Co  Co2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1703  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.0000  0.3336  0.0000  1
]