data_ScZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   141.67
_cell_angle_beta   141.67
_cell_angle_gamma   55.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnIr
_chemical_formula_sum   'Sc1 Zn1 Ir1'
_cell_volume   49.01
_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  0.0  0.0  0.05  1.0
  Zn  Zn2  1  0.0  0.0  0.87  1.0
  Ir  Ir0  1  0.0  0.0  0.02  1.0

data_ScZnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   117.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScZnIr
_chemical_formula_sum   'Sc2 Zn2 Ir2'
_cell_volume   98.01
_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  0.05  0.0  0.05  1.0
  Zn  Zn1  2  0.37  0.5  0.87  1.0
  Ir  Ir2  2  0.02  0.0  0.02  1.0

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