data_B2IrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2IrPt
_chemical_formula_sum   'B2 Ir1 Pt1'
_cell_volume   42.92
_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  B0  1  0.36  0.57  0.38  1.0
  B  B1  1  0.36  0.43  0.38  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.72  0.0  0.0  1.0

data_B2IrPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   93.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2IrPt
_chemical_formula_sum   'B2 Ir1 Pt1'
_cell_volume   42.92
_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  B0  1  0.38  0.36  0.57  1.0
  B  B1  1  0.38  0.36  0.43  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.72  0.0  1.0

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