data_[Tl2In3Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5158]
_cell_length_b [8.3447]
_cell_length_c [10.1951]
_cell_angle_alpha [78.4347]
_cell_angle_beta [85.9299]
_cell_angle_gamma [77.4175]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2In3Br5]
_chemical_formula_sum '[Tl2 In3 Br5]'
_cell_volume [367.1918]
_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  2  0.1989  0.8986  0.7001  1
  In  In1  2  0.3981  0.2991  0.9009  1
  In  In2  1  0.0000  0.5000  0.5000  1
  Br  Br3  2  0.2004  0.4037  0.1988  1
  Br  Br4  2  0.4032  0.7975  0.3992  1
  Br  Br5  1  0.0000  0.0000  0.0000  1
]