data_YReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.6
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YReIr2
_chemical_formula_sum   'Y1 Re1 Ir2'
_cell_volume   68.5
_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  0.05  0.0  0.14  1.0
  Re  Re2  1  0.08  0.3  0.15  1.0
  Ir  Ir0  1  0.51  0.3  0.87  1.0
  Ir  Ir1  1  0.35  0.0  0.55  1.0

data_YReIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.6
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YReIr2
_chemical_formula_sum   'Y1 Re1 Ir2'
_cell_volume   68.5
_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  0.05  0.0  0.14  1.0
  Re  Re1  1  0.08  0.3  0.15  1.0
  Ir  Ir2  1  0.35  0.0  0.55  1.0
  Ir  Ir3  1  0.51  0.3  0.87  1.0

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