data_LiCa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Al
_chemical_formula_sum   'Li1 Ca2 Al1'
_cell_volume   102.69
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.58  0.58  0.58  1.0
  Ca  Ca2  1  0.72  0.72  0.72  1.0
  Al  Al0  1  0.86  0.86  0.86  1.0

data_LiCa2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCa2Al
_chemical_formula_sum   'Li3 Ca6 Al3'
_cell_volume   308.06
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.28  1.0
  Ca  Ca2  3  0.0  0.0  0.42  1.0
  Al  Al3  3  0.0  0.0  0.14  1.0

Li Ca Ca Al
LiCa2Al crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Al(1) atom. The Li(1)-Al(1) bond length is 1.82 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2) and three equivalent Al(1) atoms to form distorted corner-sharing CaCaAl3 tetrahedra. The Ca(1)-Ca(2) bond length is 1.82 Å. All Ca(1)-Al(1) bond lengths are 3.10 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Al(1) atom. The Ca(2)-Al(1) bond length is 1.82 Å. Al(1) is bonded in a linear geometry to one Li(1), one Ca(2), and three equivalent Ca(1) atoms.