data_[Th4Te4Se4]
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 [P2_1/c]
_cell_length_a [7.7881]
_cell_length_b [8.8912]
_cell_length_c [7.7156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThTeSe]
_chemical_formula_sum '[Th4 Te4 Se4]'
_cell_volume [497.3849]
_cell_formula_units_Z [4]
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  0.4984  0.6257  0.7567  1
  Te  Te1  4  0.2515  0.1208  0.9859  1
  Se  Se2  4  0.3027  0.6276  0.0155  1
]