data_ZrTlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.48
_cell_length_c   3.28
_cell_angle_alpha   75.63
_cell_angle_beta   75.08
_cell_angle_gamma   29.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlAu
_chemical_formula_sum   'Zr1 Tl1 Au1'
_cell_volume   65.27
_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
  Zr  Zr2  1  0.3  0.34  0.18  1.0
  Tl  Tl1  1  0.3  0.34  0.05  1.0
  Au  Au0  1  0.3  0.34  0.01  1.0

data_ZrTlAu
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.28
_cell_length_b   12.12
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   ZrTlAu
_chemical_formula_sum   'Zr2 Tl2 Au2'
_cell_volume   130.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Zr  Zr0  2  0.0  0.5  0.53  1.0
  Tl  Tl1  2  0.0  0.5  0.39  1.0
  Au  Au2  2  0.0  0.5  0.35  1.0

Zr Tl Au