data_LaSnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSnMo3
_chemical_formula_sum   'La1 Sn1 Mo3'
_cell_volume   126.21
_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  La4  1  0.51  0.51  0.51  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.51  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.51  1.0
  Mo  Mo2  1  0.51  0.0  0.0  1.0

data_LaSnMo3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSnMo3
_chemical_formula_sum   'La3 Sn3 Mo9'
_cell_volume   378.62
_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  3  0.0  0.0  0.51  1.0
  Sn  Sn1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.01  0.5  0.5  1.0

La Sn Mo Mo Mo
La Sn Mo Mo Mo 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
LaMo3Sn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent Mo(1) atoms to form LaMo12 cuboctahedra that share corners with twelve equivalent La(1)Mo12 cuboctahedra, faces with six equivalent La(1)Mo12 cuboctahedra, and faces with eight equivalent Sn(1)Mo6 octahedra. There are a spread of La(1)-Mo(1) bond distances ranging from 3.49-3.60 Å. Mo(1) is bonded to four equivalent La(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner, edge, and face-sharing MoLa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There is one shorter (2.47 Å) and one longer (2.55 Å) Mo(1)-Sn(1) bond length. Sn(1) is bonded to six equivalent Mo(1) atoms to form SnMo6 octahedra that share corners with six equivalent Sn(1)Mo6 octahedra and faces with eight equivalent La(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted.