data_LaTlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlP
_chemical_formula_sum   'La3 Tl3 P3'
_cell_volume   241.98
_cell_formula_units_Z   3
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
  La  La0  1  0.47  0.38  0.0  1.0
  La  La1  1  0.6  0.78  0.0  1.0
  La  La2  1  0.05  0.0  0.0  1.0
  Tl  Tl6  1  0.0  0.0  0.0  1.0
  Tl  Tl7  1  0.0  0.77  0.05  1.0
  Tl  Tl8  1  0.13  0.38  0.05  1.0
  P  P3  1  0.74  0.19  0.05  1.0
  P  P4  1  0.87  0.97  0.05  1.0
  P  P5  1  0.52  0.0  0.05  1.0

data_LaTlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   8.26
_cell_length_c   8.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlP
_chemical_formula_sum   'La3 Tl3 P3'
_cell_volume   241.98
_cell_formula_units_Z   3
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
  La  La0  1  0.0  0.05  0.0  1.0
  La  La1  1  0.0  0.6  0.78  1.0
  La  La2  1  0.0  0.47  0.38  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Tl  Tl4  1  0.05  0.0  0.77  1.0
  Tl  Tl5  1  0.05  0.13  0.38  1.0
  P  P6  1  0.05  0.52  0.0  1.0
  P  P7  1  0.05  0.74  0.19  1.0
  P  P8  1  0.05  0.87  0.97  1.0

La La La Tl Tl Tl P P P
La La La Tl Tl Tl P P P 0 3 o o o 0 2 o o o 0 5 o o o 0 1 o o o 0 8 o o o 0 6 o o o 1 8 o + o 1 7 o o o 2 3 o o o 2 4 o - o 2 5 o o o 3 4 o - o 3 5 o o o 3 7 - - o 5 6 - o o 5 7 - - o 6 8 o o o 
LaTlP crystallizes in the triclinic P1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one La(2), one La(3), two equivalent La(1), one Tl(2), one Tl(3), one P(1), and one P(3) atom. The La(1)-La(2) bond length is 2.93 Å. The La(1)-La(3) bond length is 3.31 Å. Both La(1)-La(1) bond lengths are 4.10 Å. The La(1)-Tl(2) bond length is 3.92 Å. The La(1)-Tl(3) bond length is 2.88 Å. The La(1)-P(1) bond length is 3.27 Å. The La(1)-P(3) bond length is 3.34 Å. In the second La site, La(2) is bonded in an L-shaped geometry to one La(1), one P(2), and one P(3) atom. The La(2)-P(2) bond length is 1.96 Å. The La(2)-P(3) bond length is 2.25 Å. In the third La site, La(3) is bonded in a single-bond geometry to one La(1), one Tl(1), and one Tl(2) atom. The La(3)-Tl(1) bond length is 0.43 Å. The La(3)-Tl(2) bond length is 1.74 Å. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one La(3) and one P(2) atom. The Tl(1)-P(2) bond length is 1.00 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one La(1) and one La(3) atom. In the third Tl site, Tl(3) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(1) atom. The Tl(3)-P(1) bond length is 2.80 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one Tl(3), one P(2), and one P(3) atom. The P(1)-P(2) bond length is 2.52 Å. The P(1)-P(3) bond length is 1.66 Å. In the second P site, P(2) is bonded in a distorted bent 150 degrees geometry to one La(2), one Tl(1), and one P(1) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one P(1) atom.