data_BaLi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2P
_chemical_formula_sum   'Ba1 Li2 P1'
_cell_volume   80.41
_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
  Ba  Ba0  1  0.43  0.43  0.43  1.0
  Li  Li1  1  0.14  0.14  0.14  1.0
  Li  Li2  1  0.71  0.71  0.71  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_BaLi2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLi2P
_chemical_formula_sum   'Ba3 Li6 P3'
_cell_volume   241.22
_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
  Ba  Ba0  3  0.0  0.0  0.57  1.0
  Li  Li1  3  0.0  0.0  0.29  1.0
  Li  Li2  3  0.0  0.0  0.86  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Ba Li Li P
Ba Li Li P 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
Li2BaP is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one P(1) atom. There are three shorter (2.85 Å) and one longer (3.41 Å) Li(1)-Ba(1) bond length. The Li(1)-P(1) bond length is 1.64 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1) and three equivalent P(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Li(2)-Ba(1) bond length. All Li(2)-P(1) bond lengths are 2.85 Å. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and three equivalent P(1) atoms. All Ba(1)-P(1) bond lengths are 3.00 Å. P(1) is bonded in a single-bond geometry to one Li(1), three equivalent Li(2), and three equivalent Ba(1) atoms.