data_[Th24As9Se15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4666]
_cell_length_b [8.4666]
_cell_length_c [20.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th8As3Se5]
_chemical_formula_sum '[Th24 As9 Se15]'
_cell_volume [1278.8643]
_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  0.0020  0.5010  0.7510  1
  Th  Th1  6  0.0000  0.0000  0.2485  1
  As  As2  9  0.0000  0.5000  0.5000  1
  Se  Se3  9  0.0000  0.5000  0.0000  1
  Se  Se4  3  -0.0000  -0.0000  0.5000  1
  Se  Se5  3  0.0000  0.0000  0.0000  1
]