data_ScAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   145.54
_cell_angle_beta   133.37
_cell_angle_gamma   59.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc1 Al1 Ir2'
_cell_volume   62.76
_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  0.59  0.0  0.64  1.0
  Al  Al0  1  0.0  0.0  0.15  1.0
  Ir  Ir1  1  0.0  0.12  0.55  1.0
  Ir  Ir2  1  0.0  0.0  0.3  1.0

data_ScAlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.24
_cell_length_c   5.36
_cell_angle_alpha   113.31
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc1 Al1 Ir2'
_cell_volume   62.76
_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  0.64  0.05  1.0
  Al  Al1  1  0.0  0.15  0.15  1.0
  Ir  Ir2  1  0.0  0.3  0.3  1.0
  Ir  Ir3  1  0.88  0.42  0.42  1.0

Sc Al Ir Ir