data_[Tl5I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [12.7473]
_cell_length_b [12.7473]
_cell_length_c [17.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl5I7]
_chemical_formula_sum '[Tl5 I7]'
_cell_volume [2440.7181]
_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
[
  Tl  Tl0  3  0.0000  0.2591  0.4154  1
  Tl  Tl1  2  0.3333  0.6667  0.5506  1
  I  I2  6  0.1688  0.7742  0.5387  1
  I  I3  1  0.0000  0.0000  0.4207  1
]