data_YRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   143.99
_cell_angle_beta   132.26
_cell_angle_gamma   61.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRe2Ir
_chemical_formula_sum   'Y1 Re2 Ir1'
_cell_volume   69.17
_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
  Re  Re1  1  0.68  0.0  0.4  1.0
  Re  Re2  1  0.0  0.2  0.28  1.0
  Ir  Ir0  1  0.0  0.0  0.68  1.0

data_YRe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.4
_cell_length_c   5.44
_cell_angle_alpha   113.87
_cell_angle_beta   108.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRe2Ir
_chemical_formula_sum   'Y1 Re2 Ir1'
_cell_volume   69.17
_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
  Re  Re1  1  0.0  0.4  0.72  1.0
  Re  Re2  1  0.8  0.08  0.08  1.0
  Ir  Ir3  1  0.0  0.68  0.68  1.0

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