data_B2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   4.84
_cell_angle_alpha   90.15
_cell_angle_beta   90.15
_cell_angle_gamma   55.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PIr
_chemical_formula_sum   'B2 P1 Ir1'
_cell_volume   43.47
_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  0.44  0.0  0.64  1.0
  B  B1  1  0.35  0.0  0.73  1.0
  P  P3  1  0.85  0.0  0.66  1.0
  Ir  Ir2  1  0.02  0.0  0.23  1.0

data_B2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.31
_cell_length_c   4.84
_cell_angle_alpha   90.15
_cell_angle_beta   90.0
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PIr
_chemical_formula_sum   'B2 P1 Ir1'
_cell_volume   43.47
_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  0.56  0.36  1.0
  B  B1  1  0.0  0.65  0.27  1.0
  P  P2  1  0.0  0.15  0.34  1.0
  Ir  Ir3  1  0.0  0.98  0.77  1.0

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