data_[Th24Fe3Co9Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0192]
_cell_length_b [8.0192]
_cell_length_c [21.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th8FeCo3Se4]
_chemical_formula_sum '[Th24 Fe3 Co9 Se12]'
_cell_volume [1219.8137]
_cell_formula_units_Z [3]
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  18  0.0028  0.5014  0.7361  1
  Th  Th1  6  0.0000  0.0000  0.2641  1
  Fe  Fe2  3  -0.0000  -0.0000  0.0000  1
  Co  Co3  9  0.0000  0.5000  0.0000  1
  Se  Se4  9  0.0000  0.5000  0.5000  1
  Se  Se5  3  -0.0000  -0.0000  0.5000  1
]