data_[Bi24Te27]
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 [R-3m]
_cell_length_a [4.4730]
_cell_length_b [4.4730]
_cell_length_c [106.5332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi8Te9]
_chemical_formula_sum '[Bi24 Te27]'
_cell_volume [1845.9546]
_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  6  0.0000  0.0000  0.1178  1.0
  Bi  Bi1  6  0.0000  0.0000  0.1746  1.0
  Bi  Bi2  6  0.0000  0.0000  0.3525  1.0
  Bi  Bi3  6  0.0000  0.0000  0.4130  1.0
  Te  Te4  6  0.0000  0.0000  0.0637  1.0
  Te  Te5  6  0.0000  0.0000  0.2345  1.0
  Te  Te6  6  0.0000  0.0000  0.2981  1.0
  Te  Te7  6  0.0000  0.0000  0.4674  1.0
  Te  Te8  3  0.0000  0.0000  0.0000  1.0
]