data_Ti3CuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CuSn
_chemical_formula_sum   'Ti3 Cu1 Sn1'
_cell_volume   125.27
_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
  Ti  Ti2  1  0.5  0.0  0.5  1.0
  Ti  Ti3  1  0.5  0.5  0.0  1.0
  Ti  Ti4  1  0.0  0.5  0.5  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.5  0.5  0.5  1.0

data_Ti3CuSn
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Ti3CuSn
_chemical_formula_sum   'Ti3 Cu1 Sn1'
_cell_volume   125.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Ti  Ti0  3  0.0  0.5  0.5  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.5  0.5  0.5  1.0

Ti Ti Ti Cu Sn
Ti Ti Ti Cu Sn 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o 
CuSnTi3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a linear geometry to four equivalent Cu(1) and two equivalent Sn(1) atoms. There are a spread of Ti(1)-Cu(1) bond distances ranging from 3.53-3.55 Å. There is one shorter (2.49 Å) and one longer (2.51 Å) Ti(1)-Sn(1) bond length. Cu(1) is bonded to twelve equivalent Ti(1) atoms to form CuTi12 cuboctahedra that share corners with twelve equivalent Cu(1)Ti12 cuboctahedra, faces with six equivalent Cu(1)Ti12 cuboctahedra, and faces with eight equivalent Sn(1)Ti6 octahedra. Sn(1) is bonded to six equivalent Ti(1) atoms to form SnTi6 octahedra that share corners with six equivalent Sn(1)Ti6 octahedra and faces with eight equivalent Cu(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.