data_YIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.95
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIr3
_chemical_formula_sum   'Y1 Ir3'
_cell_volume   68.43
_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  Y3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.44  0.98  0.31  1.0
  Ir  Ir1  1  0.44  0.98  0.71  1.0
  Ir  Ir2  1  0.0  0.0  0.01  1.0

data_YIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.95
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIr3
_chemical_formula_sum   'Y1 Ir3'
_cell_volume   68.43
_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  Y0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.01  1.0
  Ir  Ir2  1  0.44  0.98  0.31  1.0
  Ir  Ir3  1  0.44  0.98  0.71  1.0

Y Ir Ir Ir
Y Ir Ir Ir 0 3 o o o 0 1 o - o 0 1 - - o 0 2 o - - 0 2 - - - 1 3 o + o 1 3 + + o 1 2 o o o 2 3 o + + 2 3 + + + 