data_BIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   136.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIrAu2
_chemical_formula_sum   'B1 Ir1 Au2'
_cell_volume   63.56
_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  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.07  0.0  0.0  1.0
  Au  Au0  1  0.07  0.48  0.48  1.0
  Au  Au1  1  0.07  0.52  0.48  1.0

data_BIrAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.14
_cell_length_b   2.97
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BIrAu2
_chemical_formula_sum   'B1 Ir1 Au2'
_cell_volume   63.56
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.93  1.0
  Au  Au2  1  0.48  0.5  0.41  1.0
  Au  Au3  1  0.52  0.5  0.45  1.0

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