data_LiTa2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2P
_chemical_formula_sum   'Li1 Ta2 P1'
_cell_volume   60.32
_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  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.62  0.62  0.2  1.0
  Ta  Ta3  1  0.62  0.62  0.52  1.0
  P  P1  1  0.0  0.0  0.86  1.0

data_LiTa2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTa2P
_chemical_formula_sum   'Li2 Ta4 P2'
_cell_volume   120.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.12  0.5  0.2  1.0
  Ta  Ta2  2  0.12  0.5  0.52  1.0
  P  P3  2  0.0  0.0  0.86  1.0

Li Ta Ta P
Li Ta Ta P 0 3 o o - 0 1 - - o 1 2 o o o 
LiTa2P crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ta(1) and one P(1) atom. The Li(1)-Ta(1) bond length is 2.08 Å. The Li(1)-P(1) bond length is 0.80 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 1-coordinate geometry to one Li(1) and one Ta(2) atom. The Ta(1)-Ta(2) bond length is 1.78 Å. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to one Ta(1) and three equivalent P(1) atoms. There is one shorter (2.62 Å) and two longer (3.08 Å) Ta(2)-P(1) bond lengths. P(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Ta(2) atoms.