data_Si2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   78.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2Ir
_chemical_formula_sum   'Si4 Ir2'
_cell_volume   92.43
_cell_formula_units_Z   2
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  Si2  1  0.66  0.47  0.45  1.0
  Si  Si3  1  0.35  0.53  0.15  1.0
  Si  Si4  1  0.35  0.47  0.45  1.0
  Si  Si5  1  0.66  0.53  0.15  1.0
  Ir  Ir0  1  0.51  0.01  0.45  1.0
  Ir  Ir1  1  0.51  0.99  0.15  1.0

data_Si2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.49
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Si2Ir
_chemical_formula_sum   'Si4 Ir2'
_cell_volume   92.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.47  0.65  1.0
  Si  Si1  2  0.35  0.53  0.35  1.0
  Ir  Ir2  2  0.5  0.01  0.65  1.0

Si Si Si Si Ir Ir
Si Si Si Si Ir Ir 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 4 5 o - o 