data_LiCa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li1 Ca2 Y1'
_cell_volume   135.79
_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  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.25  0.0  0.21  1.0
  Ca  Ca1  1  0.25  0.0  0.47  1.0
  Y  Y3  1  0.0  0.0  0.34  1.0

data_LiCa2Y
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li1 Ca2 Y1'
_cell_volume   135.79
_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
  Ca  Ca1  1  0.25  0.0  0.21  1.0
  Ca  Ca2  1  0.25  0.0  0.47  1.0
  Y  Y3  1  0.0  0.0  0.34  1.0

Li Ca Ca Y
LiCa2Y is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiCa2Y cluster. Li(1) is bonded in a single-bond geometry to one Ca(1) atom. The Li(1)-Ca(1) bond length is 2.39 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Li(1) and one Y(1) atom. The Ca(1)-Y(1) bond length is 1.66 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Y(1) atom. The Ca(2)-Y(1) bond length is 1.66 Å. Y(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ca(2) atom.