data_[Th10Te8Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [31.4146]
_cell_length_b [4.2396]
_cell_length_c [4.5847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th5Te4Se]
_chemical_formula_sum '[Th10 Te8 Se2]'
_cell_volume [609.5420]
_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  0.0894  0.0000  0.1754  1
  Th  Th1  4  0.2076  0.5000  0.7045  1
  Th  Th2  2  0.0000  0.5000  0.5000  1
  Te  Te3  4  0.1027  0.5000  0.6807  1
  Te  Te4  4  0.1917  0.0000  0.1990  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]