data_LiYIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYIr2
_chemical_formula_sum   'Li1 Y1 Ir2'
_cell_volume   69.04
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.87  0.0  0.0  1.0
  Ir  Ir0  1  0.44  0.07  0.56  1.0
  Ir  Ir1  1  0.44  0.93  0.56  1.0

data_LiYIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   106.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYIr2
_chemical_formula_sum   'Li1 Y1 Ir2'
_cell_volume   69.04
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  -0.0  0.87  0.0  1.0
  Ir  Ir2  1  0.56  0.44  0.07  1.0
  Ir  Ir3  1  0.56  0.44  0.93  1.0

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