data_Li4CaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CaP
_chemical_formula_sum   'Li4 Ca1 P1'
_cell_volume   113.68
_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  0.87  0.87  0.82  1.0
  Li  Li2  1  0.87  0.82  0.87  1.0
  Li  Li3  1  0.82  0.87  0.87  1.0
  Li  Li4  1  0.82  0.82  0.82  1.0
  Ca  Ca0  1  0.92  0.92  0.92  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_Li4CaP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   13.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4CaP
_chemical_formula_sum   'Li12 Ca3 P3'
_cell_volume   341.05
_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  9  0.03  0.02  0.15  1.0
  Li  Li1  3  0.0  0.0  0.18  1.0
  Ca  Ca2  3  0.0  0.0  0.08  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Li Li Li Li Ca P
(Li)4CaP is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaP clusters and three Li clusters. In each CaP cluster, Ca(1) is bonded in a single-bond geometry to one P(1) atom. The Ca(1)-P(1) bond length is 1.03 Å. P(1) is bonded in a single-bond geometry to one Ca(1) atom. In each Li cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2) and two equivalent Li(1) atoms. The Li(1)-Li(2) bond length is 0.48 Å. Both Li(1)-Li(1) bond lengths are 0.28 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent Li(1) atoms.