data_ScTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.53
_cell_angle_alpha   102.44
_cell_angle_beta   102.44
_cell_angle_gamma   34.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiIr2
_chemical_formula_sum   'Sc1 Ti1 Ir2'
_cell_volume   65.67
_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  0.41  0.0  0.9  1.0
  Ti  Ti3  1  0.66  0.0  0.64  1.0
  Ir  Ir0  1  0.68  0.0  0.05  1.0
  Ir  Ir1  1  0.04  0.0  0.44  1.0

data_ScTiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.53
_cell_length_c   5.1
_cell_angle_alpha   102.44
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiIr2
_chemical_formula_sum   'Sc1 Ti1 Ir2'
_cell_volume   65.67
_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  0.9  0.41  1.0
  Ti  Ti1  1  0.0  0.64  0.66  1.0
  Ir  Ir2  1  0.0  0.05  0.68  1.0
  Ir  Ir3  1  0.0  0.44  0.04  1.0

Sc Ti Ir Ir
Sc Ti Ir Ir 0 2 o o + 0 1 o o o 0 3 o o o 1 2 o o + 1 3 + o o 2 3 + o o 