data_[Tl1In1Cu1Br6]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8166]
_cell_length_b [6.8300]
_cell_length_c [7.3480]
_cell_angle_alpha [93.0714]
_cell_angle_beta [93.2466]
_cell_angle_gamma [114.2566]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlInCuBr6]
_chemical_formula_sum '[Tl1 In1 Cu1 Br6]'
_cell_volume [310.2912]
_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  0.0124  0.9922  0.0001  1.0
  In  In1  1  0.6778  0.3195  0.4967  1.0
  Cu  Cu2  1  0.3246  0.6580  0.5090  1.0
  Br  Br3  1  0.0008  0.6352  0.3227  1.0
  Br  Br4  1  0.3686  0.3957  0.2890  1.0
  Br  Br5  1  0.3737  0.9995  0.6807  1.0
  Br  Br6  1  0.6054  0.6248  0.7148  1.0
  Br  Br7  1  0.6397  0.0128  0.2486  1.0
  Br  Br8  1  0.9970  0.3625  0.7385  1.0
]