data_LiCa2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2P
_chemical_formula_sum   'Li1 Ca2 P1'
_cell_volume   96.24
_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  0.64  0.64  0.64  1.0
  Ca  Ca1  1  0.82  0.82  0.82  1.0
  P  P3  1  0.46  0.46  0.46  1.0

data_LiCa2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCa2P
_chemical_formula_sum   'Li3 Ca6 P3'
_cell_volume   288.71
_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  0.18  1.0
  Ca  Ca2  3  0.0  0.0  0.36  1.0
  P  P3  3  0.0  0.0  0.54  1.0

Li Ca Ca P
Li Ca Ca P 0 2 - - - 1 3 o o o 1 2 o o o 
LiCa2P crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Ca(1) atoms. The Li(1)-Ca(2) bond length is 2.29 Å. All Li(1)-Ca(1) bond lengths are 2.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to three equivalent Li(1), one Ca(2), and one P(1) atom. The Ca(1)-Ca(2) bond length is 2.29 Å. The Ca(1)-P(1) bond length is 2.29 Å. In the second Ca site, Ca(2) is bonded to one Li(1), one Ca(1), and three equivalent P(1) atoms to form distorted CaLiCaP3 trigonal bipyramids that share corners with six equivalent Ca(2)LiCaP3 trigonal bipyramids and  a cornercorner with one P(1)Ca4 trigonal pyramid. All Ca(2)-P(1) bond lengths are 2.99 Å. P(1) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form distorted PCa4 trigonal pyramids that share  a cornercorner with one Ca(2)LiCaP3 trigonal bipyramid and corners with six equivalent P(1)Ca4 trigonal pyramids.