data_[Bi3Te4I1]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.3544]
_cell_length_b [10.1061]
_cell_length_c [18.3689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Bi3Te4I]
_chemical_formula_sum '[Bi3 Te4 I1]'
_cell_volume [1550.8802]
_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  2  0.1572  0.1969  0.4538  1
  Bi  Bi1  1  0.2858  0.5000  0.5716  1
  Te  Te2  2  0.0697  0.2772  0.5978  1
  Te  Te3  1  0.2539  0.5000  0.4144  1
  Te  Te4  1  0.8999  0.0000  0.4341  1
  I  I5  1  0.4450  0.0000  0.4767  1
]