data_ScSnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.15
_cell_angle_alpha   100.36
_cell_angle_beta   100.36
_cell_angle_gamma   37.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSnIr2
_chemical_formula_sum   'Sc1 Sn1 Ir2'
_cell_volume   69.4
_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
  Sn  Sn3  1  1.0  0.0  0.53  1.0
  Ir  Ir0  1  0.47  0.0  0.26  1.0
  Ir  Ir1  1  0.53  0.0  0.79  1.0

data_ScSnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.74
_cell_length_c   5.15
_cell_angle_alpha   100.36
_cell_angle_beta   90.0
_cell_angle_gamma   108.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSnIr2
_chemical_formula_sum   'Sc1 Sn1 Ir2'
_cell_volume   69.4
_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
  Sn  Sn1  1  0.0  0.0  0.47  1.0
  Ir  Ir2  1  0.0  0.47  0.21  1.0
  Ir  Ir3  1  0.0  0.53  0.74  1.0

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