data_Li2YIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   120.43
_cell_angle_beta   118.81
_cell_angle_gamma   90.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YIr
_chemical_formula_sum   'Li2 Y1 Ir1'
_cell_volume   72.65
_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  Li1  1  0.0  0.0  0.56  1.0
  Li  Li2  1  0.32  0.0  0.58  1.0
  Y  Y3  1  0.0  0.0  0.3  1.0
  Ir  Ir0  1  0.0  0.38  0.7  1.0

data_Li2YIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   61.19
_cell_angle_beta   60.22
_cell_angle_gamma   60.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YIr
_chemical_formula_sum   'Li2 Y1 Ir1'
_cell_volume   72.65
_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  0.26  0.32  0.42  1.0
  Li  Li1  1  0.56  0.0  0.44  1.0
  Y  Y2  1  0.3  0.0  0.7  1.0
  Ir  Ir3  1  0.7  0.0  0.68  1.0

Li Li Y Ir