data_Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   23.96
_cell_angle_beta   23.96
_cell_angle_gamma   23.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Ir
_chemical_formula_sum   'Si3 Ir1'
_cell_volume   58.11
_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  Si1  1  0.0  0.0  0.11  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.36  1.0
  Ir  Ir0  1  0.0  0.0  0.74  1.0

data_Si3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si3Ir
_chemical_formula_sum   'Si6 Ir2'
_cell_volume   116.21
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.0  0.64  1.0
  Si  Si2  2  0.0  0.0  0.89  1.0
  Ir  Ir3  2  0.0  0.0  0.26  1.0

Si Si Si Ir