data_[Tl2As1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7486]
_cell_length_b [7.9020]
_cell_length_c [7.9763]
_cell_angle_alpha [118.0130]
_cell_angle_beta [118.6781]
_cell_angle_gamma [91.6873]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2AsAuBr6]
_chemical_formula_sum '[Tl2 As1 Au1 Br6]'
_cell_volume [357.2154]
_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  0.0606  0.9517  0.0544  1.0
  Tl  Tl1  1  0.6290  0.4444  0.2319  1.0
  As  As2  1  0.3128  0.6908  0.6345  1.0
  Au  Au3  1  0.5761  0.1455  0.3908  1.0
  Br  Br4  1  0.0596  0.5234  0.6939  1.0
  Br  Br5  1  0.0681  0.4744  0.2079  1.0
  Br  Br6  1  0.1822  0.9847  0.6988  1.0
  Br  Br7  1  0.5175  0.3847  0.6736  1.0
  Br  Br8  1  0.6042  0.8461  0.6048  1.0
  Br  Br9  1  0.6514  0.8926  0.1327  1.0
]