data_ZrTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlAu2
_chemical_formula_sum   'Zr1 Tl1 Au2'
_cell_volume   82.95
_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  Zr3  1  0.0  0.0  0.67  1.0
  Tl  Tl2  1  0.32  0.0  0.81  1.0
  Au  Au0  1  0.32  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.77  1.0

data_ZrTlAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTlAu2
_chemical_formula_sum   'Zr1 Tl1 Au2'
_cell_volume   82.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.67  1.0
  Tl  Tl1  1  0.32  0.0  0.81  1.0
  Au  Au2  1  0.0  0.0  0.77  1.0
  Au  Au3  1  0.32  0.0  0.0  1.0

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