data_ScSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   125.86
_cell_angle_beta   125.86
_cell_angle_gamma   80.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiIr2
_chemical_formula_sum   'Sc1 Si1 Ir2'
_cell_volume   59.6
_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
  Sc  Sc2  1  0.0  0.0  0.48  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.07  0.0  0.74  1.0
  Ir  Ir1  1  0.0  0.07  0.74  1.0

data_ScSiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   130.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSiIr2
_chemical_formula_sum   'Sc2 Si2 Ir4'
_cell_volume   119.21
_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
  Sc  Sc0  2  0.0  0.0  0.48  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.47  0.47  0.67  1.0

Sc Si Ir Ir
Sc Si Ir Ir 0 3 o o o 0 2 o o o 1 3 o o - 1 2 o o - 2 3 o o o 