data_Si2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   20.91
_cell_angle_beta   20.91
_cell_angle_gamma   20.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiIr
_chemical_formula_sum   'Si2 Ni1 Ir1'
_cell_volume   51.29
_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  0.0  0.0  0.89  1.0
  Si  Si3  1  0.0  0.0  0.75  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.32  1.0

data_Si2NiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   2.8
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2NiIr
_chemical_formula_sum   'Si4 Ni2 Ir2'
_cell_volume   102.57
_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  0.11  1.0
  Si  Si1  2  0.0  0.0  0.25  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.68  1.0

Si Si Ni Ir