data_LiY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.3
_cell_length_b   12.3
_cell_length_c   12.3
_cell_angle_alpha   154.42
_cell_angle_beta   154.42
_cell_angle_gamma   36.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2
_chemical_formula_sum   'Li4 Y8'
_cell_volume   346.66
_cell_formula_units_Z   4
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  0.72  0.79  1.0
  Li  Li1  1  0.0  0.72  0.89  1.0
  Li  Li2  1  0.0  0.0  0.32  1.0
  Li  Li3  1  0.0  0.0  0.05  1.0
  Y  Y4  1  0.72  0.0  0.66  1.0
  Y  Y5  1  0.72  0.0  0.03  1.0
  Y  Y6  1  0.0  0.0  0.5  1.0
  Y  Y7  1  0.0  0.0  0.87  1.0
  Y  Y8  1  0.72  0.0  0.94  1.0
  Y  Y9  1  0.72  0.0  0.75  1.0
  Y  Y10  1  0.0  0.0  0.78  1.0
  Y  Y11  1  0.0  0.0  0.59  1.0

data_LiY2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   12.3
_cell_angle_alpha   102.79
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2
_chemical_formula_sum   'Li4 Y8'
_cell_volume   346.66
_cell_formula_units_Z   4
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  0.68  0.0  0.68  1.0
  Li  Li1  1  0.83  0.72  0.83  1.0
  Li  Li2  1  0.93  0.72  0.93  1.0
  Li  Li3  1  0.95  0.0  0.95  1.0
  Y  Y4  1  0.06  0.0  0.79  1.0
  Y  Y5  1  0.13  0.0  0.13  1.0
  Y  Y6  1  0.22  0.0  0.22  1.0
  Y  Y7  1  0.25  0.0  0.97  1.0
  Y  Y8  1  0.34  0.0  0.07  1.0
  Y  Y9  1  0.41  0.0  0.41  1.0
  Y  Y10  1  0.5  0.0  0.5  1.0
  Y  Y11  1  0.97  0.0  0.69  1.0

Li Li Li Li Y Y Y Y Y Y Y Y
Li Li Li Li Y Y Y Y Y Y Y Y 0 3 o + + 0 1 o o o 2 5 - o o 3 9 - o - 4 9 o o o 5 8 o o - 6 11 o o o 7 10 o o o 