data_Sc3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   4.59
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ir
_chemical_formula_sum   'Sc3 Ir1'
_cell_volume   78.24
_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  Sc1  1  0.84  0.0  0.82  1.0
  Sc  Sc2  1  0.0  0.29  0.96  1.0
  Sc  Sc3  1  0.0  0.0  0.19  1.0
  Ir  Ir0  1  0.84  0.29  0.36  1.0

data_Sc3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.59
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ir
_chemical_formula_sum   'Sc3 Ir1'
_cell_volume   78.24
_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  0.29  0.96  1.0
  Sc  Sc1  1  0.0  0.0  0.19  1.0
  Sc  Sc2  1  0.84  0.0  0.82  1.0
  Ir  Ir3  1  0.84  0.29  0.36  1.0

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