data_[Th10Co2Se8]
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
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.3686]
_cell_length_b [9.3686]
_cell_length_c [5.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th5CoSe4]
_chemical_formula_sum '[Th10 Co2 Se8]'
_cell_volume [521.4498]
_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  0.0985  0.2765  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  Co  Co2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.0898  0.3077  0.5000  1
]