data_SnBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   125.87
_cell_angle_beta   125.87
_cell_angle_gamma   80.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBIr2
_chemical_formula_sum   'Sn1 B1 Ir2'
_cell_volume   57.62
_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
  Sn  Sn3  1  0.0  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.05  0.0  0.72  1.0
  Ir  Ir2  1  0.0  0.05  0.72  1.0

data_SnBIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   130.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnBIr2
_chemical_formula_sum   'Sn2 B2 Ir4'
_cell_volume   115.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sn  Sn0  2  0.06  0.5  0.56  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.3  0.02  0.33  1.0

Sn B Ir Ir