data_LiCa4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa4P
_chemical_formula_sum   'Li1 Ca4 P1'
_cell_volume   211.49
_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  Li4  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.56  0.56  0.9  1.0
  Ca  Ca1  1  0.56  0.9  0.56  1.0
  Ca  Ca2  1  0.9  0.56  0.56  1.0
  Ca  Ca3  1  0.9  0.9  0.9  1.0
  P  P5  1  0.36  0.36  0.36  1.0

data_LiCa4P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   16.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCa4P
_chemical_formula_sum   'Li3 Ca12 P3'
_cell_volume   634.46
_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  9  0.11  0.55  0.99  1.0
  Ca  Ca2  3  0.0  0.0  0.1  1.0
  P  P3  3  0.0  0.0  0.64  1.0

Li Ca Ca Ca Ca P
CaLiCa3P is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ca3P clusters and three CaLi clusters. In each Ca3P cluster, Ca(1) is bonded in a distorted single-bond geometry to one P(1) atom. The Ca(1)-P(1) bond length is 2.58 Å. P(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. In each CaLi cluster, Li(1) is bonded in a single-bond geometry to one Ca(2) atom. The Li(1)-Ca(2) bond length is 1.64 Å. Ca(2) is bonded in a single-bond geometry to one Li(1) atom.