data_B2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   4.07
_cell_angle_alpha   131.56
_cell_angle_beta   110.1
_cell_angle_gamma   89.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoIr
_chemical_formula_sum   'B2 Mo1 Ir1'
_cell_volume   44.84
_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  0.33  0.35  1.0
  B  B1  1  0.67  0.0  0.54  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.89  1.0

data_B2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.07
_cell_length_c   4.07
_cell_angle_alpha   69.9
_cell_angle_beta   65.78
_cell_angle_gamma   65.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoIr
_chemical_formula_sum   'B2 Mo1 Ir1'
_cell_volume   44.84
_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  0.35  -0.0  0.98  1.0
  B  B1  1  0.87  0.67  0.46  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.89  0.0  0.11  1.0

B B Mo Ir