data_Si2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.17
_cell_angle_alpha   106.99
_cell_angle_beta   106.99
_cell_angle_gamma   107.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2AsIr
_chemical_formula_sum   'Si2 As1 Ir1'
_cell_volume   64.94
_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  Si2  1  0.24  0.25  0.81  1.0
  Si  Si3  1  0.24  0.75  0.81  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.56  0.0  0.0  1.0

data_Si2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   107.84
_cell_angle_beta   106.99
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2AsIr
_chemical_formula_sum   'Si2 As1 Ir1'
_cell_volume   64.94
_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  0.81  0.24  0.25  1.0
  Si  Si1  1  0.81  0.24  0.75  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.56  0.0  1.0

Si Si As Ir