data_YGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.52
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGeIr2
_chemical_formula_sum   'Y1 Ge1 Ir2'
_cell_volume   71.63
_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  0.78  0.26  0.56  1.0
  Ge  Ge0  1  0.2  0.0  0.02  1.0
  Ir  Ir1  1  0.06  0.26  0.98  1.0
  Ir  Ir2  1  0.16  0.0  0.14  1.0

data_YGeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.52
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGeIr2
_chemical_formula_sum   'Y1 Ge1 Ir2'
_cell_volume   71.63
_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  0.78  0.26  0.56  1.0
  Ge  Ge1  1  0.2  0.0  0.02  1.0
  Ir  Ir2  1  0.06  0.26  0.98  1.0
  Ir  Ir3  1  0.16  0.0  0.14  1.0

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