data_ScCdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   127.71
_cell_angle_beta   127.71
_cell_angle_gamma   77.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdIr2
_chemical_formula_sum   'Sc1 Cd1 Ir2'
_cell_volume   67.7
_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  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.76  1.0
  Ir  Ir1  1  0.0  0.12  0.88  1.0
  Ir  Ir2  1  0.12  0.0  0.88  1.0

data_ScCdIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   128.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCdIr2
_chemical_formula_sum   'Sc2 Cd2 Ir4'
_cell_volume   135.4
_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  0.0  1.0
  Cd  Cd1  2  0.24  0.0  0.24  1.0
  Ir  Ir2  4  0.18  0.06  0.24  1.0

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