data_[Bi6Te9]
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 [R3m]
_cell_length_a [4.4281]
_cell_length_b [4.4281]
_cell_length_c [32.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2Te3]
_chemical_formula_sum '[Bi6 Te9]'
_cell_volume [553.7821]
_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  3  0.0000  0.0000  0.6900  1.0
  Bi  Bi1  3  0.0000  0.0000  0.8184  1.0
  Te  Te2  3  0.0000  0.0000  0.0874  1.0
  Te  Te3  3  0.0000  0.0000  0.3037  1.0
  Te  Te4  3  0.0000  0.0000  0.5380  1.0
]