data_YPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.64
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPIr2
_chemical_formula_sum   'Y1 P1 Ir2'
_cell_volume   67.46
_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  0.54  0.0  0.36  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.54  0.32  0.0  1.0
  Ir  Ir1  1  0.0  0.32  0.36  1.0

data_YPIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.64
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPIr2
_chemical_formula_sum   'Y1 P1 Ir2'
_cell_volume   67.46
_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  0.54  0.0  0.36  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  -0.0  0.32  0.36  1.0
  Ir  Ir3  1  0.54  0.32  -0.0  1.0

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