data_Sc2CdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.21
_cell_angle_alpha   97.51
_cell_angle_beta   97.51
_cell_angle_gamma   50.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdIr
_chemical_formula_sum   'Sc2 Cd1 Ir1'
_cell_volume   87.06
_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  0.73  0.0  0.41  1.0
  Sc  Sc3  1  0.83  0.0  0.71  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.78  0.0  0.06  1.0

data_Sc2CdIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.73
_cell_length_c   8.21
_cell_angle_alpha   97.51
_cell_angle_beta   90.0
_cell_angle_gamma   115.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdIr
_chemical_formula_sum   'Sc2 Cd1 Ir1'
_cell_volume   87.06
_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  Sc0  1  0.0  0.17  0.29  1.0
  Sc  Sc1  1  0.0  0.27  0.59  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.22  0.94  1.0

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