data_ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   7.28
_cell_angle_alpha   108.91
_cell_angle_beta   108.91
_cell_angle_gamma   34.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr
_chemical_formula_sum   'Sc3 Ir3'
_cell_volume   104.78
_cell_formula_units_Z   3
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  0.88  0.0  0.29  1.0
  Sc  Sc4  1  0.63  0.0  0.13  1.0
  Sc  Sc5  1  0.19  0.0  0.53  1.0
  Ir  Ir0  1  0.92  0.0  0.8  1.0
  Ir  Ir1  1  0.21  0.0  0.93  1.0
  Ir  Ir2  1  0.35  0.0  0.57  1.0

data_ScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.22
_cell_length_c   7.28
_cell_angle_alpha   108.91
_cell_angle_beta   90.0
_cell_angle_gamma   107.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr
_chemical_formula_sum   'Sc3 Ir3'
_cell_volume   104.78
_cell_formula_units_Z   3
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  0.12  0.71  1.0
  Sc  Sc1  1  0.0  0.37  0.87  1.0
  Sc  Sc2  1  0.0  0.81  0.47  1.0
  Ir  Ir3  1  0.0  0.08  0.2  1.0
  Ir  Ir4  1  0.0  0.65  0.43  1.0
  Ir  Ir5  1  0.0  0.79  0.07  1.0

Sc Sc Sc Ir Ir Ir