data_Li2CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   5.7
_cell_angle_alpha   107.67
_cell_angle_beta   107.67
_cell_angle_gamma   33.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaY
_chemical_formula_sum   'Li2 Ca1 Y1'
_cell_volume   112.18
_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  0.54  0.0  0.31  1.0
  Li  Li2  1  0.05  0.0  0.46  1.0
  Ca  Ca0  1  0.73  0.0  0.34  1.0
  Y  Y3  1  0.85  0.0  0.42  1.0

data_Li2CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.7
_cell_length_c   6.15
_cell_angle_alpha   107.67
_cell_angle_beta   106.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaY
_chemical_formula_sum   'Li2 Ca1 Y1'
_cell_volume   112.18
_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  0.31  0.54  1.0
  Li  Li1  1  0.0  0.46  0.05  1.0
  Ca  Ca2  1  0.0  0.34  0.73  1.0
  Y  Y3  1  0.0  0.42  0.85  1.0

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