data_[Hf4Th4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9382]
_cell_length_b [4.0812]
_cell_length_c [9.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfThTe3]
_chemical_formula_sum '[Hf4 Th4 Te12]'
_cell_volume [597.3337]
_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  0.1044  0.5000  0.5977  1
  Hf  Hf1  4  0.2061  0.0000  0.1186  1
  Te  Te2  4  0.0499  0.0000  0.3263  1
  Te  Te3  4  0.1175  0.5000  0.9504  1
  Te  Te4  4  0.2447  0.5000  0.3374  1
]