data_BaTaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaP2
_chemical_formula_sum   'Ba1 Ta1 P2'
_cell_volume   101.74
_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  0.0  0.0  0.09  1.0
  Ta  Ta3  1  0.83  0.83  0.39  1.0
  P  P1  1  0.83  0.83  0.1  1.0
  P  P2  1  0.0  0.0  0.82  1.0

data_BaTaP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaP2
_chemical_formula_sum   'Ba2 Ta2 P4'
_cell_volume   203.49
_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
  Ba  Ba0  2  0.0  0.0  0.09  1.0
  Ta  Ta1  2  0.33  0.5  0.39  1.0
  P  P2  2  0.0  0.0  0.82  1.0
  P  P3  2  0.33  0.5  0.1  1.0

Ba Ta P P
Ba Ta P P 0 2 - - o 0 1 - - o 0 3 o o - 1 2 o o o 2 3 + + - 
BaTaP2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaTaP2 clusters. Ba(1) is bonded in a distorted single-bond geometry to one P(1) and one P(2) atom. The Ba(1)-P(1) bond length is 0.88 Å. The Ba(1)-P(2) bond length is 2.02 Å. Ta(1) is bonded in a distorted single-bond geometry to one P(1) atom. The Ta(1)-P(1) bond length is 2.23 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Ba(1) and one Ta(1) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Ba(1) atom.