data_La4Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76
_cell_length_b   9.76
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Sn5
_chemical_formula_sum   'La8 Sn10'
_cell_volume   550.88
_cell_formula_units_Z   2
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  0.0  0.34  1.0
  La  La1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.86  0.21  0.0  1.0
  La  La3  1  0.05  0.0  0.0  1.0
  La  La4  1  0.97  0.24  0.0  1.0
  La  La5  1  0.03  0.24  0.67  1.0
  La  La6  1  0.71  0.0  0.67  1.0
  La  La7  1  0.14  0.21  0.67  1.0
  Sn  Sn8  1  0.45  0.98  0.0  1.0
  Sn  Sn9  1  0.86  0.0  0.0  1.0
  Sn  Sn10  1  0.57  0.48  0.0  1.0
  Sn  Sn11  1  0.43  0.48  0.67  1.0
  Sn  Sn12  1  0.91  0.0  0.67  1.0
  Sn  Sn13  1  0.55  0.98  0.67  1.0
  Sn  Sn14  1  0.0  0.64  0.34  1.0
  Sn  Sn15  1  0.88  0.82  0.0  1.0
  Sn  Sn16  1  0.88  0.82  0.34  1.0
  Sn  Sn17  1  0.0  0.64  0.0  1.0

data_La4Sn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.67
_cell_length_b   9.76
_cell_length_c   9.76
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Sn5
_chemical_formula_sum   'La8 Sn10'
_cell_volume   550.88
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  La  La1  1  0.0  0.05  0.0  1.0
  La  La2  1  0.0  0.86  0.21  1.0
  La  La3  1  0.0  0.97  0.24  1.0
  La  La4  1  0.34  0.0  0.0  1.0
  La  La5  1  0.67  0.03  0.24  1.0
  La  La6  1  0.67  0.14  0.21  1.0
  La  La7  1  0.67  0.71  0.0  1.0
  Sn  Sn8  1  -0.0  0.88  0.82  1.0
  Sn  Sn9  1  -0.0  0.0  0.64  1.0
  Sn  Sn10  1  0.0  0.45  0.98  1.0
  Sn  Sn11  1  0.0  0.57  0.48  1.0
  Sn  Sn12  1  0.0  0.86  0.0  1.0
  Sn  Sn13  1  0.34  0.0  0.64  1.0
  Sn  Sn14  1  0.34  0.88  0.82  1.0
  Sn  Sn15  1  0.67  0.43  0.48  1.0
  Sn  Sn16  1  0.67  0.55  0.98  1.0
  Sn  Sn17  1  0.67  0.91  0.0  1.0

La La La La La La La La Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
La La La La La La La La Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 16 - - o 0 12 - o o 1 3 o o o 1 9 - o o 1 12 - o - 1 15 - - o 2 4 o o o 3 15 - - o 5 7 o o o 5 12 - o o 6 13 o - o 6 12 o o o 7 11 o o o 7 12 - o o 8 13 o o - 9 12 o o - 9 15 o - o 10 11 o o - 14 16 - o o 14 17 o o o 15 17 + o o 
La4Sn5 crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Sn(5) and one Sn(9) atom. The La(1)-Sn(5) bond length is 2.40 Å. The La(1)-Sn(9) bond length is 1.56 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one La(4), one Sn(2), one Sn(5), and one Sn(8) atom. The La(2)-La(4) bond length is 0.52 Å. The La(2)-Sn(2) bond length is 1.38 Å. The La(2)-Sn(5) bond length is 2.40 Å. The La(2)-Sn(8) bond length is 1.56 Å. In the third La site, La(3) is bonded in a 2-coordinate geometry to one La(5), one Sn(1), one Sn(10), and one Sn(2) atom. The La(3)-La(5) bond length is 1.04 Å. The La(3)-Sn(1) bond length is 3.42 Å. The La(3)-Sn(10) bond length is 3.64 Å. The La(3)-Sn(2) bond length is 2.11 Å. In the fourth La site, La(4) is bonded in a single-bond geometry to one La(2), one Sn(1), and one Sn(10) atom. The La(4)-Sn(1) bond length is 4.01 Å. The La(4)-Sn(10) bond length is 3.31 Å. In the fifth La site, La(5) is bonded in a 2-coordinate geometry to one La(3), one Sn(10), and one Sn(2) atom. The La(5)-Sn(10) bond length is 3.74 Å. The La(5)-Sn(2) bond length is 2.05 Å. In the sixth La site, La(6) is bonded in a 2-coordinate geometry to one La(8) and one Sn(5) atom. The La(6)-La(8) bond length is 1.31 Å. The La(6)-Sn(5) bond length is 2.04 Å. In the seventh La site, La(7) is bonded in a distorted linear geometry to one Sn(5) and one Sn(6) atom. The La(7)-Sn(5) bond length is 1.90 Å. The La(7)-Sn(6) bond length is 1.52 Å. In the eighth La site, La(8) is bonded in a 3-coordinate geometry to one La(6), one Sn(4), and one Sn(5) atom. The La(8)-Sn(4) bond length is 2.68 Å. The La(8)-Sn(5) bond length is 2.22 Å. There are ten inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one La(3), one La(4), and one Sn(6) atom. The Sn(1)-Sn(6) bond length is 2.42 Å. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one La(2), one La(3), and one La(5) atom. In the third Sn site, Sn(3) is bonded in a water-like geometry to one Sn(4) and one Sn(8) atom. The Sn(3)-Sn(4) bond length is 2.63 Å. The Sn(3)-Sn(8) bond length is 3.21 Å. In the fourth Sn site, Sn(4) is bonded in a distorted single-bond geometry to one La(8) and one Sn(3) atom. In the fifth Sn site, Sn(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(6), one La(7), and one La(8) atom. In the sixth Sn site, Sn(6) is bonded in a single-bond geometry to one La(7) and one Sn(1) atom. In the seventh Sn site, Sn(7) is bonded in an L-shaped geometry to one Sn(10) and one Sn(9) atom. The Sn(7)-Sn(10) bond length is 2.24 Å. The Sn(7)-Sn(9) bond length is 2.55 Å. In the eighth Sn site, Sn(8) is bonded in a distorted single-bond geometry to one La(2), one Sn(10), and one Sn(3) atom. The Sn(8)-Sn(10) bond length is 2.55 Å. In the ninth Sn site, Sn(9) is bonded in a single-bond geometry to one La(1) and one Sn(7) atom. In the tenth Sn site, Sn(10) is bonded in a distorted trigonal bipyramidal geometry to one La(3), one La(4), one La(5), one Sn(7), and one Sn(8) atom.