data_[Bi6Te3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5316]
_cell_length_b [4.5316]
_cell_length_c [18.2602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Te]
_chemical_formula_sum '[Bi6 Te3]'
_cell_volume [324.7472]
_cell_formula_units_Z [3]
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
[
  Bi  Bi0  2  0.0000  0.0000  0.3406  1.0
  Bi  Bi1  2  0.3333  0.6667  0.4307  1.0
  Bi  Bi2  2  0.3333  0.6667  0.1093  1.0
  Te  Te3  2  0.3333  0.6667  0.7979  1.0
  Te  Te4  1  0.0000  0.0000  0.0000  1.0
]