data_[Tl2Bi1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0740]
_cell_length_b [8.1738]
_cell_length_c [8.1950]
_cell_angle_alpha [119.2376]
_cell_angle_beta [119.3185]
_cell_angle_gamma [90.0250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2BiAuBr6]
_chemical_formula_sum '[Tl2 Bi1 Au1 Br6]'
_cell_volume [390.5446]
_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  0.3519  0.1850  0.7614  1.0
  Tl  Tl1  1  0.9442  0.9412  0.9606  1.0
  Bi  Bi2  1  0.6810  0.0481  0.3576  1.0
  Au  Au3  1  0.4222  0.7528  0.6127  1.0
  Br  Br4  1  0.3246  0.7623  0.8535  1.0
  Br  Br5  1  0.3946  0.2423  0.4143  1.0
  Br  Br6  1  0.5107  0.7039  0.3531  1.0
  Br  Br7  1  0.8059  0.2823  0.2588  1.0
  Br  Br8  1  0.9379  0.8208  0.2854  1.0
  Br  Br9  1  0.9655  0.2766  0.8194  1.0
]