data_Sc2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InIr
_chemical_formula_sum   'Sc2 In1 Ir1'
_cell_volume   81.42
_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  0.1  1.0
  Sc  Sc3  1  0.65  0.65  0.9  1.0
  In  In0  1  0.0  0.0  0.96  1.0
  Ir  Ir1  1  0.65  0.65  0.66  1.0

data_Sc2InIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2InIr
_chemical_formula_sum   'Sc4 In2 Ir2'
_cell_volume   162.85
_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  0.1  1.0
  Sc  Sc1  2  0.15  0.5  0.9  1.0
  In  In2  2  0.0  0.0  0.96  1.0
  Ir  Ir3  2  0.15  0.5  0.66  1.0

Sc Sc In Ir
Sc Sc In Ir 0 2 o o - 1 3 o o o 1 2 + + o 