data_[Hf4Tl4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0041]
_cell_length_b [3.9695]
_cell_length_c [10.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTlTe3]
_chemical_formula_sum '[Hf4 Tl4 Te12]'
_cell_volume [731.6837]
_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
[
  Hf  Hf0  4  0.2045  0.0000  0.8386  1
  Tl  Tl1  4  0.1087  0.5000  0.4648  1
  Te  Te2  4  0.0585  0.0000  0.6887  1
  Te  Te3  4  0.1449  0.5000  0.9984  1
  Te  Te4  4  0.2357  0.0000  0.3135  1
]