data_SiBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBIr2
_chemical_formula_sum   'Si1 B1 Ir2'
_cell_volume   48.2
_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  0.79  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.39  0.54  0.4  1.0
  Ir  Ir2  1  0.39  0.46  0.4  1.0

data_SiBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   95.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBIr2
_chemical_formula_sum   'Si1 B1 Ir2'
_cell_volume   48.2
_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  0.79  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.4  0.39  0.46  1.0
  Ir  Ir3  1  0.4  0.39  0.54  1.0

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