data_SiB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   4.39
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   42.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Ir
_chemical_formula_sum   'Si1 B2 Ir1'
_cell_volume   48.07
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.06  0.0  0.67  1.0
  B  B1  1  0.35  0.0  0.55  1.0
  Ir  Ir2  1  0.21  0.0  0.11  1.0

data_SiB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.11
_cell_length_c   4.39
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   111.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Ir
_chemical_formula_sum   'Si1 B2 Ir1'
_cell_volume   48.07
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.65  0.45  1.0
  B  B2  1  0.0  0.94  0.33  1.0
  Ir  Ir3  1  0.0  0.79  0.89  1.0

Si B B Ir