The material structure described by LiCaPO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(5) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(6) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ca(1), and one P(1) atom. In the second O site, O(6) is bonded in a distorted tetrahedral geometry to three equivalent Ca(1) and one P(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(1), and one P(3) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one P(3) atom. In the sixth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiCaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   7.667
_cell_length_c   10.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   511.743
_cell_formula_units_Z   6
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  0.040  0.238  0.256  1.0
  Li  Li1  1  0.762  0.802  0.256  1.0
  Li  Li2  1  0.198  0.960  0.256  1.0
  Li  Li3  1  0.238  0.040  0.756  1.0
  Li  Li4  1  0.802  0.762  0.756  1.0
  Li  Li5  1  0.960  0.198  0.756  1.0
  Ca  Ca6  1  0.019  0.542  0.485  1.0
  Ca  Ca7  1  0.981  0.522  0.985  1.0
  Ca  Ca8  1  0.478  0.458  0.985  1.0
  Ca  Ca9  1  0.542  0.019  0.985  1.0
  Ca  Ca10  1  0.522  0.981  0.485  1.0
  Ca  Ca11  1  0.458  0.478  0.485  1.0
  P  P12  1  0.000  0.000  1.000  1.0
  P  P13  1  0.333  0.667  0.757  1.0
  P  P14  1  0.667  0.333  0.257  1.0
  P  P15  1  0.667  0.333  0.686  1.0
  P  P16  1  0.333  0.667  0.186  1.0
  P  P17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.767  0.551  0.628  1.0
  O  O19  1  0.523  0.666  0.808  1.0
  O  O20  1  0.334  0.857  0.808  1.0
  O  O21  1  0.143  0.477  0.808  1.0
  O  O22  1  0.666  0.523  0.308  1.0
  O  O23  1  0.857  0.334  0.308  1.0
  O  O24  1  0.477  0.143  0.308  1.0
  O  O25  1  0.783  0.233  0.628  1.0
  O  O26  1  0.667  0.333  0.840  1.0
  O  O27  1  0.449  0.217  0.628  1.0
  O  O28  1  0.233  0.783  0.128  1.0
  O  O29  1  0.551  0.767  0.128  1.0
  O  O30  1  0.000  0.000  0.155  1.0
  O  O31  1  0.000  0.000  0.655  1.0
  O  O32  1  0.333  0.667  0.340  1.0
  O  O33  1  0.221  0.125  0.946  1.0
  O  O34  1  0.667  0.333  0.101  1.0
  O  O35  1  0.333  0.667  0.601  1.0
  O  O36  1  0.779  0.904  0.446  1.0
  O  O37  1  0.875  0.096  0.946  1.0
  O  O38  1  0.904  0.779  0.946  1.0
  O  O39  1  0.125  0.221  0.446  1.0
  O  O40  1  0.096  0.875  0.446  1.0
  O  O41  1  0.217  0.449  0.128  1.0
[/CIF]
.
The material structure described by LiCaPO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Ca(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(5) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(6) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ca(1), and one P(1) atom. In the second O site, O(6) is bonded in a distorted tetrahedral geometry to three equivalent Ca(1) and one P(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(1), and one P(3) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ca(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one P(3) atom. In the sixth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiCaPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   7.667
_cell_length_c   10.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   511.743
_cell_formula_units_Z   6
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  0.040  0.238  0.256  1.0
  Li  Li1  1  0.762  0.802  0.256  1.0
  Li  Li2  1  0.198  0.960  0.256  1.0
  Li  Li3  1  0.238  0.040  0.756  1.0
  Li  Li4  1  0.802  0.762  0.756  1.0
  Li  Li5  1  0.960  0.198  0.756  1.0
  Ca  Ca6  1  0.019  0.542  0.485  1.0
  Ca  Ca7  1  0.981  0.522  0.985  1.0
  Ca  Ca8  1  0.478  0.458  0.985  1.0
  Ca  Ca9  1  0.542  0.019  0.985  1.0
  Ca  Ca10  1  0.522  0.981  0.485  1.0
  Ca  Ca11  1  0.458  0.478  0.485  1.0
  P  P12  1  0.000  0.000  1.000  1.0
  P  P13  1  0.333  0.667  0.757  1.0
  P  P14  1  0.667  0.333  0.257  1.0
  P  P15  1  0.667  0.333  0.686  1.0
  P  P16  1  0.333  0.667  0.186  1.0
  P  P17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.767  0.551  0.628  1.0
  O  O19  1  0.523  0.666  0.808  1.0
  O  O20  1  0.334  0.857  0.808  1.0
  O  O21  1  0.143  0.477  0.808  1.0
  O  O22  1  0.666  0.523  0.308  1.0
  O  O23  1  0.857  0.334  0.308  1.0
  O  O24  1  0.477  0.143  0.308  1.0
  O  O25  1  0.783  0.233  0.628  1.0
  O  O26  1  0.667  0.333  0.840  1.0
  O  O27  1  0.449  0.217  0.628  1.0
  O  O28  1  0.233  0.783  0.128  1.0
  O  O29  1  0.551  0.767  0.128  1.0
  O  O30  1  0.000  0.000  0.155  1.0
  O  O31  1  0.000  0.000  0.655  1.0
  O  O32  1  0.333  0.667  0.340  1.0
  O  O33  1  0.221  0.125  0.946  1.0
  O  O34  1  0.667  0.333  0.101  1.0
  O  O35  1  0.333  0.667  0.601  1.0
  O  O36  1  0.779  0.904  0.446  1.0
  O  O37  1  0.875  0.096  0.946  1.0
  O  O38  1  0.904  0.779  0.946  1.0
  O  O39  1  0.125  0.221  0.446  1.0
  O  O40  1  0.096  0.875  0.446  1.0
  O  O41  1  0.217  0.449  0.128  1.0
[/CIF]
.