data_ScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.63
_cell_length_c   2.85
_cell_angle_alpha   78.22
_cell_angle_beta   76.99
_cell_angle_gamma   24.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2
_chemical_formula_sum   'Sc1 Ir2'
_cell_volume   51.47
_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  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.97  0.07  0.44  1.0
  Ir  Ir1  1  0.97  0.07  0.23  1.0

data_ScIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   6.63
_cell_angle_alpha   101.78
_cell_angle_beta   101.78
_cell_angle_gamma   92.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2
_chemical_formula_sum   'Sc1 Ir2'
_cell_volume   51.47
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.53  0.93  0.97  1.0
  Ir  Ir2  1  0.74  0.93  0.97  1.0

Sc Ir Ir