data_ScZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   19.76
_cell_angle_beta   19.76
_cell_angle_gamma   19.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnIr2
_chemical_formula_sum   'Sc1 Zn1 Ir2'
_cell_volume   63.18
_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
  Zn  Zn3  1  0.0  0.0  0.62  1.0
  Ir  Ir0  1  0.0  0.0  0.29  1.0
  Ir  Ir1  1  0.0  0.0  0.95  1.0

data_ScZnIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScZnIr2
_chemical_formula_sum   'Sc2 Zn2 Ir4'
_cell_volume   126.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  -0.0  0.0  0.38  1.0
  Ir  Ir2  2  -0.0  0.0  0.71  1.0
  Ir  Ir3  2  -0.0  0.0  0.05  1.0

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