data_ZrTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.22
_cell_angle_alpha   101.34
_cell_angle_beta   101.34
_cell_angle_gamma   35.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaAu2
_chemical_formula_sum   'Zr1 Ta1 Au2'
_cell_volume   75.89
_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  0.05  0.0  0.19  1.0
  Ta  Ta2  1  0.26  0.0  0.7  1.0
  Au  Au0  1  0.66  0.0  0.05  1.0
  Au  Au1  1  0.6  0.0  0.72  1.0

data_ZrTaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.07
_cell_length_c   5.22
_cell_angle_alpha   101.34
_cell_angle_beta   90.0
_cell_angle_gamma   107.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaAu2
_chemical_formula_sum   'Zr1 Ta1 Au2'
_cell_volume   75.89
_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  Zr0  1  0.0  0.95  0.81  1.0
  Ta  Ta1  1  0.0  0.74  0.3  1.0
  Au  Au2  1  0.0  0.34  0.95  1.0
  Au  Au3  1  0.0  0.4  0.28  1.0

Zr Ta Au Au
Zr Ta Au Au 0 2 - o o 1 3 o o o 2 3 o o - 