data_[Tl1Cu2Sn1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1882]
_cell_length_b [7.8523]
_cell_length_c [9.2805]
_cell_angle_alpha [103.8927]
_cell_angle_beta [96.5359]
_cell_angle_gamma [113.0977]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCu2SnBr8]
_chemical_formula_sum '[Tl1 Cu2 Sn1 Br8]'
_cell_volume [454.8714]
_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  0.5000  1.0
  Cu  Cu1  2  0.3756  0.3899  0.3291  1.0
  Sn  Sn2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0217  0.7530  0.7510  1.0
  Br  Br4  2  0.0328  0.7748  0.1568  1.0
  Br  Br5  2  0.4129  0.2195  0.0889  1.0
  Br  Br6  2  0.4868  0.7188  0.4764  1.0
]