data_BiIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   125.95
_cell_angle_beta   125.95
_cell_angle_gamma   79.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIr2Au
_chemical_formula_sum   'Bi1 Ir2 Au1'
_cell_volume   71.59
_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
  Bi  Bi1  1  0.0  0.0  0.71  1.0
  Ir  Ir2  1  0.0  0.2  0.85  1.0
  Ir  Ir3  1  0.2  0.0  0.85  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_BiIr2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   129.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiIr2Au
_chemical_formula_sum   'Bi2 Ir4 Au2'
_cell_volume   143.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Bi  Bi0  2  0.0  0.0  0.71  1.0
  Ir  Ir1  4  0.4  0.4  0.66  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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