data_Li2CaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   19.71
_cell_angle_beta   19.71
_cell_angle_gamma   19.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaSi
_chemical_formula_sum   'Li2 Ca1 Si1'
_cell_volume   94.83
_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  0.0  0.0  0.16  1.0
  Li  Li2  1  0.0  0.0  0.78  1.0
  Ca  Ca0  1  0.0  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Li2CaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   3.37
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CaSi
_chemical_formula_sum   'Li4 Ca2 Si2'
_cell_volume   189.67
_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  0.22  1.0
  Li  Li1  2  0.0  0.0  0.84  1.0
  Ca  Ca2  2  0.0  0.0  0.53  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Li Li Ca Si
Li2CaSi crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Ca(1) and one Si(1) atom. The Li(1)-Ca(1) bond length is 3.07 Å. The Li(1)-Si(1) bond length is 1.59 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Ca(1) and one Si(1) atom. The Li(2)-Ca(1) bond length is 3.07 Å. The Li(2)-Si(1) bond length is 2.12 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Li(1); one Li(2); and six Ca(1,1) atoms to form a mixture of distorted corner and edge-sharing CaLi2Ca6 hexagonal bipyramids. All Ca(1)-Ca(1,1) bond lengths are 3.37 Å. In the second Ca site, Ca(1) is bonded to one Li(1); one Li(2); and six Ca(1,1) atoms to form a mixture of distorted corner and edge-sharing CaLi2Ca6 hexagonal bipyramids. The Ca(1)-Li(1) bond length is 3.07 Å. The Ca(1)-Li(2) bond length is 3.07 Å. Both Ca(1)-Ca(1) bond lengths are 3.37 Å. Si(1) is bonded in a linear geometry to one Li(1) and one Li(2) atom.