data_BaTlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.83
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlP2
_chemical_formula_sum   'Ba1 Tl1 P2'
_cell_volume   112.99
_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  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.46  1.0
  P  P1  1  0.69  0.42  0.18  1.0
  P  P2  1  0.69  0.42  0.75  1.0

data_BaTlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.83
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlP2
_chemical_formula_sum   'Ba1 Tl1 P2'
_cell_volume   112.99
_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  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.46  1.0
  P  P2  1  0.69  0.42  0.18  1.0
  P  P3  1  0.69  0.42  0.75  1.0

Ba Tl P P
Ba Tl P P 0 3 - - - 0 3 - o - 0 3 o o - 0 2 - - o 0 2 - o o 0 2 o o o 0 0 + o o 0 1 o o o 0 1 o o - 1 2 - - o 1 2 - o o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o o o 1 1 + o o 2 2 + o o 2 3 o o - 3 3 + o o 
BaTlP2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 2-coordinate geometry to two equivalent Tl(1), one P(1), and three equivalent P(2) atoms. There is one shorter (3.21 Å) and one longer (3.72 Å) Ba(1)-Tl(1) bond length. The Ba(1)-P(1) bond length is 2.59 Å. There are a spread of Ba(1)-P(2) bond distances ranging from 2.87-3.53 Å. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tl(1), one P(1), and one P(2) atom. Both Tl(1)-Tl(1) bond lengths are 3.37 Å. The Tl(1)-P(1) bond length is 3.01 Å. The Tl(1)-P(2) bond length is 3.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one Ba(1) and one Tl(1) atom. In the second P site, P(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Tl(1) atom.