data_[Tl4Cr4Br16]
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 [C2/m]
_cell_length_a [17.0669]
_cell_length_b [7.5021]
_cell_length_c [7.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCrBr4]
_chemical_formula_sum '[Tl4 Cr4 Br16]'
_cell_volume [911.0202]
_cell_formula_units_Z [4]
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  4  0.2289  0.0000  0.2647  1.0
  Cr  Cr1  4  0.0812  0.5000  0.2315  1.0
  Br  Br2  8  0.1192  0.2663  0.4697  1.0
  Br  Br3  4  0.0000  0.2743  0.0000  1.0
  Br  Br4  4  0.2028  0.5000  0.1308  1.0
]