data_[Hf3Ti1Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [6.2795]
_cell_length_b [8.9952]
_cell_length_c [20.0238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Hf3TiTe8]
_chemical_formula_sum '[Hf3 Ti1 Te8]'
_cell_volume [1131.0478]
_cell_formula_units_Z [1]
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  2  0.2607  0.5000  0.5119  1
  Hf  Hf1  1  0.0000  0.5000  0.6352  1
  Ti  Ti2  1  0.5000  0.5000  0.3843  1
  Te  Te3  4  0.2428  0.2695  0.4034  1
  Te  Te4  2  0.0000  0.2317  0.5713  1
  Te  Te5  2  0.5000  0.2934  0.6003  1
]