data_Li2CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   5.23
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaY
_chemical_formula_sum   'Li2 Ca1 Y1'
_cell_volume   115.49
_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  0.23  0.61  0.18  1.0
  Li  Li2  1  0.85  0.0  0.69  1.0
  Ca  Ca0  1  0.42  0.0  0.96  1.0
  Y  Y3  1  0.12  0.61  0.76  1.0

data_Li2CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.23
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaY
_chemical_formula_sum   'Li2 Ca1 Y1'
_cell_volume   115.49
_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  0.23  0.61  0.18  1.0
  Li  Li1  1  0.85  0.0  0.69  1.0
  Ca  Ca2  1  0.42  0.0  0.96  1.0
  Y  Y3  1  0.12  0.61  0.76  1.0

Li Li Ca Y
Li Li Ca Y 0 3 o o - 0 2 o + - 1 2 o o o 1 2 + o o 1 3 + - o 2 3 o - o 