data_ScNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiIr2
_chemical_formula_sum   'Sc1 Ni1 Ir2'
_cell_volume   59.18
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.89  1.0
  Ir  Ir0  1  0.95  0.0  0.95  1.0
  Ir  Ir1  1  0.0  0.95  0.95  1.0

data_ScNiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   125.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNiIr2
_chemical_formula_sum   'Sc2 Ni2 Ir4'
_cell_volume   118.37
_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
  Ni  Ni1  2  0.0  0.0  0.89  1.0
  Ir  Ir2  4  0.03  0.03  1.0  1.0

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