data_Sc2In2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   154.06
_cell_angle_beta   154.06
_cell_angle_gamma   37.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2In2Ir
_chemical_formula_sum   'Sc2 In2 Ir1'
_cell_volume   114.82
_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  Sc3  1  0.0  0.0  0.41  1.0
  Sc  Sc4  1  0.0  0.0  0.59  1.0
  In  In0  1  0.0  0.89  0.0  1.0
  In  In1  1  0.89  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_Sc2In2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   108.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2In2Ir
_chemical_formula_sum   'Sc4 In4 Ir2'
_cell_volume   229.64
_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  0.09  0.5  0.59  1.0
  Sc  Sc1  2  0.41  0.0  0.41  1.0
  In  In2  4  0.05  0.05  0.11  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Sc Sc In In Ir
Sc Sc In In Ir 0 1 o o o 2 3 - + o 2 4 o + o 3 4 + o o 