data_[Tl3Cr1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7145]
_cell_length_b [9.5651]
_cell_length_c [18.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3CrBr3]
_chemical_formula_sum '[Tl3 Cr1 Br3]'
_cell_volume [646.7735]
_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  0.5000  0.3274  0.4049  1
  Tl  Tl1  1  0.0000  0.0000  0.5595  1
  Cr  Cr2  1  0.0000  0.5000  0.5474  1
  Br  Br3  2  0.5000  0.3096  0.5809  1
  Br  Br4  1  0.5000  0.0000  0.4217  1
]