data_[Bi6Te3Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2794]
_cell_length_b [4.2794]
_cell_length_c [30.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2TeSe2]
_chemical_formula_sum '[Bi6 Te3 Se6]'
_cell_volume [482.3022]
_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  0.3945  1.0
  Bi  Bi1  3  0.0000  0.0000  0.6022  1.0
  Te  Te2  3  0.0000  0.0000  0.7874  1.0
  Se  Se3  3  0.0000  0.0000  0.2181  1.0
  Se  Se4  3  0.0000  0.0000  0.9978  1.0
]