data_BIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIr2Pd
_chemical_formula_sum   'B1 Ir2 Pd1'
_cell_volume   53.26
_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  0.0  0.99  1.0
  Ir  Ir1  1  0.39  0.0  0.44  1.0
  Ir  Ir2  1  0.0  0.0  0.01  1.0
  Pd  Pd3  1  0.39  0.0  0.57  1.0

data_BIr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.77
_cell_length_b   4.81
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BIr2Pd
_chemical_formula_sum   'B2 Ir4 Pd2'
_cell_volume   106.51
_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  0.99  1.0
  Ir  Ir1  2  0.0  0.0  0.01  1.0
  Ir  Ir2  2  0.39  0.0  0.44  1.0
  Pd  Pd3  2  0.39  0.0  0.57  1.0

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