data_Y2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   147.13
_cell_angle_beta   138.25
_cell_angle_gamma   54.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2SiIr
_chemical_formula_sum   'Y2 Si1 Ir1'
_cell_volume   88.52
_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  Y2  1  0.77  0.0  0.02  1.0
  Y  Y3  1  0.0  0.0  0.06  1.0
  Si  Si1  1  0.0  0.0  0.68  1.0
  Ir  Ir0  1  0.0  0.23  0.41  1.0

data_Y2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.47
_cell_length_c   6.27
_cell_angle_alpha   110.87
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2SiIr
_chemical_formula_sum   'Y2 Si1 Ir1'
_cell_volume   88.52
_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  0.02  0.25  1.0
  Y  Y1  1  0.0  0.06  0.06  1.0
  Si  Si2  1  0.0  0.68  0.68  1.0
  Ir  Ir3  1  0.77  0.18  0.18  1.0

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