data_LiY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   34.95
_cell_angle_beta   34.95
_cell_angle_gamma   34.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY
_chemical_formula_sum   'Li1 Y1'
_cell_volume   52.67
_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  0.0  0.94  1.0

data_LiY
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   110.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiY
_chemical_formula_sum   'Li2 Y2'
_cell_volume   105.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Y  Y1  2  -0.0  0.0  0.06  1.0

Li Y
Li Y 0 1 o o - 