data_[Tl2Cu4As2Br16]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8561]
_cell_length_b [7.7387]
_cell_length_c [8.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu2AsBr8]
_chemical_formula_sum '[Tl2 Cu4 As2 Br16]'
_cell_volume [711.2890]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.1584  0.5000  0.2324  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0049  0.2535  0.2254  1.0
  Br  Br4  4  0.2430  0.0000  0.0133  1.0
  Br  Br5  4  0.2453  0.5000  0.4879  1.0
]