data_BIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09
_cell_length_b   8.09
_cell_length_c   8.09
_cell_angle_alpha   20.04
_cell_angle_beta   20.04
_cell_angle_gamma   20.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIr2Au
_chemical_formula_sum   'B1 Ir2 Au1'
_cell_volume   54.35
_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
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.32  1.0
  Ir  Ir3  1  0.0  0.0  0.45  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0

data_BIr2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   2.81
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BIr2Au
_chemical_formula_sum   'B2 Ir4 Au2'
_cell_volume   108.71
_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
  B  B0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.55  1.0
  Ir  Ir2  2  0.0  0.0  0.68  1.0
  Au  Au3  2  0.0  0.0  0.11  1.0

B Ir Ir Au
B Ir Ir Au 0 3 o o - 1 2 o o o 