data_[Tl8Se4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0708]
_cell_length_b [8.4325]
_cell_length_c [9.2025]
_cell_angle_alpha [113.4322]
_cell_angle_beta [95.9603]
_cell_angle_gamma [108.0077]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl4Se2I]
_chemical_formula_sum '[Tl8 Se4 I2]'
_cell_volume [527.7152]
_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
[
  Tl  Tl0  1  0.3171  0.1876  0.6478  1
  Tl  Tl1  1  0.3555  0.9009  0.2542  1
  Tl  Tl2  1  0.3901  0.3868  0.1450  1
  Tl  Tl3  1  0.4808  0.7629  0.6323  1
  Tl  Tl4  1  0.8099  0.1730  0.1623  1
  Tl  Tl5  1  0.8473  0.2327  0.6459  1
  Tl  Tl6  1  0.8616  0.6634  0.4763  1
  Tl  Tl7  1  0.8639  0.6401  0.0466  1
  Se  Se8  1  0.1203  0.5915  0.3369  1
  Se  Se9  1  0.5985  0.3629  0.4562  1
  Se  Se10  1  0.6090  0.2290  0.8977  1
  Se  Se11  1  0.6931  0.8231  0.3374  1
  I  I12  1  0.0090  0.9583  0.8330  1
  I  I13  1  0.2942  0.5880  0.8784  1
]