data_[Th21Sb3Te36]
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
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.9348]
_cell_length_b [17.9348]
_cell_length_c [8.5776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Th7SbTe12]
_chemical_formula_sum '[Th21 Sb3 Te36]'
_cell_volume [2389.4045]
_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  0.0527  0.2010  0.8925  1
  Th  Th1  3  0.0000  0.0000  0.5000  1
  Sb  Sb2  3  0.0000  0.0000  0.0000  1
  Te  Te3  18  0.0007  0.5661  0.7053  1
  Te  Te4  18  0.0376  0.1569  0.2815  1
]