data_TlBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.85
_cell_angle_alpha   100.8
_cell_angle_beta   100.8
_cell_angle_gamma   45.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBAu2
_chemical_formula_sum   'Tl1 B1 Au2'
_cell_volume   79.02
_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  0.73  1.0
  B  B2  1  0.82  0.0  0.69  1.0
  Au  Au0  1  0.18  0.0  0.23  1.0
  Au  Au1  1  0.62  0.0  0.11  1.0

data_TlBAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.06
_cell_length_c   6.85
_cell_angle_alpha   100.8
_cell_angle_beta   90.0
_cell_angle_gamma   112.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBAu2
_chemical_formula_sum   'Tl1 B1 Au2'
_cell_volume   79.02
_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  0.0  0.37  0.27  1.0
  B  B1  1  0.0  0.18  0.31  1.0
  Au  Au2  1  0.0  0.38  0.89  1.0
  Au  Au3  1  0.0  0.82  0.77  1.0

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