data_Zr2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrAu
_chemical_formula_sum   'Zr2 Ir1 Au1'
_cell_volume   75.11
_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  0.5  0.96  0.59  1.0
  Zr  Zr3  1  0.5  0.04  0.59  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.01  0.0  0.0  1.0

data_Zr2IrAu
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.94
_cell_length_b   3.18
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Zr2IrAu
_chemical_formula_sum   'Zr2 Ir1 Au1'
_cell_volume   75.11
_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  2  0.5  0.41  0.04  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

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