data_CrIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.91
_cell_angle_alpha   100.74
_cell_angle_beta   100.74
_cell_angle_gamma   34.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrAu2
_chemical_formula_sum   'Cr1 Ir1 Au2'
_cell_volume   62.61
_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
  Cr  Cr2  1  0.16  0.0  0.55  1.0
  Ir  Ir3  1  0.5  0.0  0.47  1.0
  Au  Au0  1  0.2  0.0  0.81  1.0
  Au  Au1  1  0.71  0.0  0.21  1.0

data_CrIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.81
_cell_length_c   4.91
_cell_angle_alpha   100.74
_cell_angle_beta   90.0
_cell_angle_gamma   107.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrAu2
_chemical_formula_sum   'Cr1 Ir1 Au2'
_cell_volume   62.61
_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
  Cr  Cr0  1  0.0  0.84  0.45  1.0
  Ir  Ir1  1  0.0  0.5  0.53  1.0
  Au  Au2  1  0.0  0.29  0.79  1.0
  Au  Au3  1  0.0  0.8  0.19  1.0

Cr Ir Au Au
Cr Ir Au Au 0 2 o o o 0 1 o o o 1 3 o o o 