data_[Bi2Te1S1I2]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.5941]
_cell_length_b [4.3139]
_cell_length_c [7.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Bi2TeSI2]
_chemical_formula_sum '[Bi2 Te1 S1 I2]'
_cell_volume [250.8176]
_cell_formula_units_Z [1]
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  1  0.2223  0.0000  0.4966  1
  Bi  Bi1  1  0.7749  0.5000  0.4838  1
  Te  Te2  1  0.0935  0.5000  0.7399  1
  S  S3  1  0.9105  0.0000  0.3077  1
  I  I4  1  0.3963  0.5000  0.2289  1
  I  I5  1  0.6025  0.0000  0.7432  1
]