data_ZrIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.88
_cell_angle_alpha   104.56
_cell_angle_beta   104.56
_cell_angle_gamma   117.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Au
_chemical_formula_sum   'Zr1 Ir2 Au1'
_cell_volume   67.78
_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  0.0  1.0
  Ir  Ir1  1  0.72  0.64  0.26  1.0
  Ir  Ir2  1  0.72  0.36  0.26  1.0
  Au  Au0  1  0.85  0.0  0.0  1.0

data_ZrIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.98
_cell_length_c   5.52
_cell_angle_alpha   116.44
_cell_angle_beta   104.56
_cell_angle_gamma   91.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Au
_chemical_formula_sum   'Zr1 Ir2 Au1'
_cell_volume   67.78
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.62  0.36  0.09  1.0
  Ir  Ir2  1  0.89  0.64  0.36  1.0
  Au  Au3  1  0.0  0.0  0.85  1.0

Zr Ir Ir Au