data_ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.61
_cell_angle_alpha   102.47
_cell_angle_beta   102.47
_cell_angle_gamma   34.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr
_chemical_formula_sum   'Sc2 Ir2'
_cell_volume   69.3
_cell_formula_units_Z   2
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  0.84  0.0  0.35  1.0
  Sc  Sc3  1  0.06  0.0  0.14  1.0
  Ir  Ir0  1  0.55  0.0  0.91  1.0
  Ir  Ir1  1  0.35  0.0  0.59  1.0

data_ScIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   4.61
_cell_length_c   5.21
_cell_angle_alpha   102.47
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScIr
_chemical_formula_sum   'Sc2 Ir2'
_cell_volume   69.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.11  0.39  1.0
  Ir  Ir1  2  0.0  0.34  0.9  1.0

Sc Sc Ir Ir