data_[Tl1Ag1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1355]
_cell_length_b [7.4305]
_cell_length_c [7.4906]
_cell_angle_alpha [64.9850]
_cell_angle_beta [84.6350]
_cell_angle_gamma [79.2339]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAgBr6]
_chemical_formula_sum '[Tl1 Ag1 Br6]'
_cell_volume [303.9718]
_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  1  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  1  0.5000  0.0000  0.5000  1.0
  Br  Br2  2  0.0979  0.3524  0.8012  1.0
  Br  Br3  2  0.2545  0.8374  0.3808  1.0
  Br  Br4  2  0.3910  0.7863  0.8461  1.0
]