data_[Th12Sb2Te6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sb  2.0500  1.4500  0.8300
  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 [7.5431]
_cell_length_b [13.1836]
_cell_length_c [7.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6SbTe3Se2]
_chemical_formula_sum '[Th12 Sb2 Te6 Se4]'
_cell_volume [717.4193]
_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  8  0.2450  0.3262  0.7649  1
  Th  Th1  4  0.2181  0.5000  0.2173  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1540  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  Se  Se5  4  0.0000  0.3281  0.0000  1
]