data_In2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   129.74
_cell_angle_beta   129.74
_cell_angle_gamma   73.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiIr
_chemical_formula_sum   'In2 Si1 Ir1'
_cell_volume   73.86
_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
  In  In0  1  0.14  0.0  0.01  1.0
  In  In1  1  0.0  0.14  0.01  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.03  1.0

data_In2SiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   126.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2SiIr
_chemical_formula_sum   'In4 Si2 Ir2'
_cell_volume   147.72
_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
  In  In0  4  0.06  0.07  0.13  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.47  0.5  0.97  1.0

In In Si Ir