data_BIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.9
_cell_angle_alpha   119.55
_cell_angle_beta   119.55
_cell_angle_gamma   35.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIr2Pd
_chemical_formula_sum   'B1 Ir2 Pd1'
_cell_volume   52.54
_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  0.53  0.0  0.58  1.0
  Ir  Ir1  1  0.61  0.0  0.04  1.0
  Ir  Ir2  1  0.47  0.0  0.05  1.0
  Pd  Pd3  1  0.88  0.0  0.62  1.0

data_BIr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.65
_cell_length_c   4.81
_cell_angle_alpha   62.32
_cell_angle_beta   72.92
_cell_angle_gamma   72.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIr2Pd
_chemical_formula_sum   'B1 Ir2 Pd1'
_cell_volume   52.54
_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  0.0  0.95  0.58  1.0
  Pd  Pd1  1  0.0  0.26  0.62  1.0
  Ir  Ir2  1  0.0  0.42  0.05  1.0
  Ir  Ir3  1  0.0  0.58  0.04  1.0

B Ir Ir Pd
B Ir Ir Pd 0 3 o o o 1 2 o o o 