data_La4TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TiSn
_chemical_formula_sum   'La4 Ti1 Sn1'
_cell_volume   189.07
_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
  La  La0  1  0.7  0.7  0.41  1.0
  La  La1  1  0.7  0.41  0.7  1.0
  La  La2  1  0.41  0.7  0.7  1.0
  La  La3  1  0.41  0.41  0.41  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Sn  Sn4  1  0.83  0.83  0.83  1.0

data_La4TiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4TiSn
_chemical_formula_sum   'La12 Ti3 Sn3'
_cell_volume   567.22
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.19  0.1  0.4  1.0
  La  La1  3  0.0  0.0  0.59  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.17  1.0

La La La La Ti Sn
La4TiSn crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent La(1), three equivalent La(2), one Ti(1), and one Sn(1) atom. Both La(1)-La(1) bond lengths are 1.84 Å. There is one shorter (3.18 Å) and two longer (4.01 Å) La(1)-La(2) bond lengths. The La(1)-Ti(1) bond length is 2.84 Å. The La(1)-Sn(1) bond length is 3.12 Å. In the second La site, La(2) is bonded in a 15-coordinate geometry to nine equivalent La(1), three equivalent Ti(1), and three equivalent Sn(1) atoms. All La(2)-Ti(1) bond lengths are 3.93 Å. All La(2)-Sn(1) bond lengths are 3.97 Å. Ti(1) is bonded in a 4-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Sn(1) atom. The Ti(1)-Sn(1) bond length is 2.63 Å. Sn(1) is bonded in a 4-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Ti(1) atom.