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 [Cm]
_cell_length_a [7.6898]
_cell_length_b [4.4473]
_cell_length_c [14.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ThTeSe]
_chemical_formula_sum '[Th4 Te4 Se4]'
_cell_volume [484.1275]
_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  2  0.0364  0.0000  0.5775  1
  Th  Th1  2  0.1142  0.5000  0.0462  1
  Te  Te2  2  0.1899  0.5000  0.4485  1
  Te  Te3  2  0.2938  0.0000  0.1751  1
  Se  Se4  2  0.3800  0.0000  0.6774  1
  Se  Se5  2  0.4376  0.5000  0.9462  1
]