data_[Hf2Bi2Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5804]
_cell_length_b [3.9138]
_cell_length_c [7.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfBiTe]
_chemical_formula_sum '[Hf2 Bi2 Te2]'
_cell_volume [180.6027]
_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
[
  Hf  Hf0  1  0.0000  0.5000  0.5000  1
  Hf  Hf1  1  0.5000  0.0000  0.5000  1
  Bi  Bi2  2  0.3388  0.5000  0.7883  1
  Te  Te3  2  0.1627  0.0000  0.2375  1
]