data_[Tl4Ni2Au2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1297]
_cell_length_b [7.2842]
_cell_length_c [13.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2NiAuBr6]
_chemical_formula_sum '[Tl4 Ni2 Au2 Br12]'
_cell_volume [603.8520]
_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  4  0.2647  0.5590  0.7499  1.0
  Ni  Ni1  2  0.0000  0.0000  0.5000  1.0
  Au  Au2  2  0.5000  0.0000  0.0000  1.0
  Br  Br3  4  0.1636  0.0087  0.7085  1.0
  Br  Br4  4  0.2199  0.1984  0.0193  1.0
  Br  Br5  4  0.3259  0.7032  0.0275  1.0
]