data_[Th12Ge6Sb4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3089]
_cell_length_b [4.3723]
_cell_length_c [8.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ge3Sb2Te]
_chemical_formula_sum '[Th12 Ge6 Sb4 Te2]'
_cell_volume [725.4003]
_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  0.0053  0.0000  0.7316  1
  Th  Th1  4  0.1620  0.5000  0.5957  1
  Th  Th2  4  0.1738  0.5000  0.0716  1
  Ge  Ge3  4  0.1657  0.0000  0.8336  1
  Ge  Ge4  2  0.0000  0.5000  0.5000  1
  Sb  Sb5  4  0.1660  0.0000  0.3320  1
  Te  Te6  2  0.0000  0.5000  0.0000  1
]