data_B2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   113.15
_cell_angle_beta   113.15
_cell_angle_gamma   102.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Ir
_chemical_formula_sum   'B4 Ir2'
_cell_volume   59.01
_cell_formula_units_Z   2
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  0.59  0.76  0.0  1.0
  B  B1  1  0.76  0.59  0.67  1.0
  B  B2  1  0.94  0.59  0.0  1.0
  B  B3  1  0.41  0.76  0.67  1.0
  Ir  Ir4  1  0.0  0.0  0.01  1.0
  Ir  Ir5  1  0.0  0.0  0.34  1.0

data_B2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   102.35
_cell_angle_beta   113.15
_cell_angle_gamma   113.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Ir
_chemical_formula_sum   'B4 Ir2'
_cell_volume   59.01
_cell_formula_units_Z   2
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  0.06  0.41  1.0
  B  B1  1  -0.0  0.41  0.24  1.0
  B  B2  1  0.67  0.27  0.92  1.0
  B  B3  1  0.67  0.92  0.08  1.0
  Ir  Ir4  1  0.01  0.01  0.01  1.0
  Ir  Ir5  1  0.34  0.34  0.34  1.0

B B B B Ir Ir
B B B B Ir Ir 0 3 o o - 0 5 + + o 1 4 + + + 1 2 o o + 2 4 + + o 2 5 + + o 4 5 o o o 