data_YScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   150.93
_cell_angle_beta   150.93
_cell_angle_gamma   41.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScIr
_chemical_formula_sum   'Y1 Sc1 Ir1'
_cell_volume   68.39
_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
  Y  Y2  1  0.0  0.0  0.88  1.0
  Sc  Sc1  1  0.0  0.0  0.61  1.0
  Ir  Ir0  1  0.0  0.0  0.27  1.0

data_YScIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YScIr
_chemical_formula_sum   'Y2 Sc2 Ir2'
_cell_volume   136.79
_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
  Y  Y0  2  0.38  0.5  0.88  1.0
  Sc  Sc1  2  0.11  0.5  0.61  1.0
  Ir  Ir2  2  0.27  0.0  0.27  1.0

Y Sc Ir
Y Sc Ir 0 1 o o o 0 2 o o + 1 2 o o o 