data_B2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   145.24
_cell_angle_beta   145.24
_cell_angle_gamma   49.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoIr
_chemical_formula_sum   'B2 Mo1 Ir1'
_cell_volume   45.31
_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  0.55  0.35  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.71  1.0
  Ir  Ir2  1  0.55  0.0  0.35  1.0

data_B2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   5.19
_cell_angle_alpha   107.38
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoIr
_chemical_formula_sum   'B2 Mo1 Ir1'
_cell_volume   45.31
_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  0.0  1.0
  B  B1  1  0.2  0.55  0.2  1.0
  Mo  Mo2  1  0.29  0.0  0.29  1.0
  Ir  Ir3  1  0.65  0.0  0.2  1.0

B B Mo Ir