data_BaTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2P
_chemical_formula_sum   'Ba1 Tl2 P1'
_cell_volume   135.92
_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  0.1  0.0  0.0  1.0
  Tl  Tl2  1  0.55  0.23  0.46  1.0
  Tl  Tl3  1  0.55  0.77  0.46  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_BaTl2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   110.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2P
_chemical_formula_sum   'Ba1 Tl2 P1'
_cell_volume   135.92
_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  0.1  0.0  1.0
  Tl  Tl1  1  0.46  0.55  0.23  1.0
  Tl  Tl2  1  0.46  0.55  0.77  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Tl Tl P
Ba Tl Tl P 0 3 o o o 1 2 o o o 1 2 o - o 
BaTl2P crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to two equivalent Tl(1), two equivalent Tl(2), and one P(1) atom. There is one shorter (3.25 Å) and one longer (3.53 Å) Ba(1)-Tl(1) bond length. There is one shorter (3.85 Å) and one longer (4.09 Å) Ba(1)-Tl(2) bond length. The Ba(1)-P(1) bond length is 0.52 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Tl(2) atoms. There is one shorter (2.50 Å) and one longer (2.93 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Tl(1), and one P(1) atom. The Tl(2)-P(1) bond length is 3.25 Å. P(1) is bonded in a single-bond geometry to one Ba(1) and one Tl(2) atom.