data_LiCa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li1 Ca2 Y1'
_cell_volume   138.02
_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  0.59  0.0  0.58  1.0
  Ca  Ca1  1  0.0  0.59  0.58  1.0
  Y  Y3  1  0.59  0.59  0.0  1.0

data_LiCa2Y
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li2 Ca4 Y2'
_cell_volume   276.04
_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
  Ca  Ca1  4  0.29  0.29  0.58  1.0
  Y  Y2  2  0.09  0.5  0.0  1.0

Li Ca Ca Y
LiCa2Y crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Y(1) atoms. There are a spread of Li(1)-Ca(1) bond distances ranging from 3.05-3.74 Å. There is one shorter (3.02 Å) and two longer (3.72 Å) Li(1)-Y(1) bond lengths. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), and four equivalent Y(1) atoms. There is one shorter (3.02 Å) and two longer (3.72 Å) Ca(1)-Ca(1) bond lengths. There are a spread of Ca(1)-Y(1) bond distances ranging from 3.05-4.25 Å. Y(1) is bonded in a 11-coordinate geometry to three equivalent Li(1) and eight equivalent Ca(1) atoms.