data_Sn2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2BIr
_chemical_formula_sum   'Sn2 B1 Ir1'
_cell_volume   69.36
_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  Sn2  1  0.55  0.55  0.46  1.0
  Sn  Sn3  1  0.55  0.55  0.74  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.6  1.0

data_Sn2BIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2BIr
_chemical_formula_sum   'Sn4 B2 Ir2'
_cell_volume   138.72
_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  0.05  0.5  0.46  1.0
  Sn  Sn1  2  0.05  0.5  0.74  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.6  1.0

Sn Sn B Ir
Sn Sn B Ir 0 3 o + o 0 3 + o o 0 3 + + o 0 3 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 2 + o o 2 2 o + o 2 3 o o - 