data_TlB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Au
_chemical_formula_sum   'Tl1 B2 Au1'
_cell_volume   61.6
_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  Tl3  1  0.63  0.0  0.63  1.0
  B  B1  1  0.63  0.0  0.17  1.0
  B  B2  1  0.0  0.0  0.37  1.0
  Au  Au0  1  0.0  0.0  0.77  1.0

data_TlB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Au
_chemical_formula_sum   'Tl1 B2 Au1'
_cell_volume   61.6
_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  0.63  0.0  0.63  1.0
  B  B1  1  0.0  0.0  0.37  1.0
  B  B2  1  0.63  0.0  0.17  1.0
  Au  Au3  1  0.0  0.0  0.77  1.0

Tl B B Au
Tl B B Au 0 3 + o o 0 2 + o o 1 2 + o o 