The material structure described by CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), four equivalent Li(1), and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. Ca(1) is bonded in a 16-coordinate geometry to three equivalent Li(2), nine equivalent Li(1), and four equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Li2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   6.193
_cell_length_c   10.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   338.280
_cell_formula_units_Z   4
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  0.335  0.168  0.750  1.0
  Li  Li1  1  0.168  0.832  0.250  1.0
  Li  Li2  1  0.168  0.335  0.250  1.0
  Li  Li3  1  0.832  0.665  0.750  1.0
  Li  Li4  1  0.832  0.168  0.750  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.665  0.832  0.250  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  Ca  Ca8  1  0.667  0.333  0.062  1.0
  Ca  Ca9  1  0.333  0.667  0.562  1.0
  Ca  Ca10  1  0.333  0.667  0.938  1.0
  Ca  Ca11  1  0.667  0.333  0.438  1.0
[/CIF]
.
The material structure described by CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), four equivalent Li(1), and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing LiLi6Ca6 cuboctahedra. Ca(1) is bonded in a 16-coordinate geometry to three equivalent Li(2), nine equivalent Li(1), and four equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Li2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   6.193
_cell_length_c   10.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   338.280
_cell_formula_units_Z   4
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  0.335  0.168  0.750  1.0
  Li  Li1  1  0.168  0.832  0.250  1.0
  Li  Li2  1  0.168  0.335  0.250  1.0
  Li  Li3  1  0.832  0.665  0.750  1.0
  Li  Li4  1  0.832  0.168  0.750  1.0
  Li  Li5  1  0.000  0.000  0.000  1.0
  Li  Li6  1  0.665  0.832  0.250  1.0
  Li  Li7  1  0.000  0.000  0.500  1.0
  Ca  Ca8  1  0.667  0.333  0.062  1.0
  Ca  Ca9  1  0.333  0.667  0.562  1.0
  Ca  Ca10  1  0.333  0.667  0.938  1.0
  Ca  Ca11  1  0.667  0.333  0.438  1.0
[/CIF]
.