data_[Bi6Te6Se2]
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 [P2_1/m]
_cell_length_a [9.0120]
_cell_length_b [4.3793]
_cell_length_c [12.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi3Te3Se]
_chemical_formula_sum '[Bi6 Te6 Se2]'
_cell_volume [490.9409]
_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
[
  Bi  Bi0  2  0.0966  0.7500  0.6163  1
  Bi  Bi1  2  0.1517  0.7500  0.1189  1
  Bi  Bi2  2  0.3912  0.2500  0.3546  1
  Te  Te3  2  0.1023  0.7500  0.8610  1
  Te  Te4  2  0.3438  0.2500  0.6190  1
  Te  Te5  2  0.4000  0.2500  0.1149  1
  Se  Se6  2  0.1617  0.7500  0.3585  1
]