data_TiMn4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn4Sn
_chemical_formula_sum   'Ti1 Mn4 Sn1'
_cell_volume   79.95
_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  Ti5  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.57  0.27  0.57  1.0
  Mn  Mn1  1  0.27  0.57  0.57  1.0
  Mn  Mn2  1  0.27  0.27  0.27  1.0
  Mn  Mn3  1  0.57  0.57  0.27  1.0
  Sn  Sn4  1  0.71  0.71  0.71  1.0

data_TiMn4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMn4Sn
_chemical_formula_sum   'Ti3 Mn12 Sn3'
_cell_volume   239.84
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.2  0.1  0.53  1.0
  Mn  Mn2  3  0.0  0.0  0.73  1.0
  Sn  Sn3  3  0.0  0.0  0.29  1.0

Ti Mn Mn Mn Mn Sn
Ti Mn Mn Mn Mn Sn 0 4 - - o 0 4 - o o 0 4 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 1 - o - 0 1 - o o 0 1 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 o o o 1 4 o o o 1 3 + o o 1 3 o o + 1 3 o o o 1 5 o - o 2 4 o o o 2 3 o + o 2 3 o o + 2 3 o o o 2 5 - o o 3 4 - o o 3 4 o - o 3 4 o o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 o o - 
TiMn4Sn crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 3-coordinate geometry to four equivalent Mn(2) and three equivalent Sn(1) atoms. There are three shorter (2.89 Å) and one longer (3.20 Å) Ti(1)-Mn(2) bond length. All Ti(1)-Sn(1) bond lengths are 2.84 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), and one Sn(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.44 Å. There is one shorter (2.50 Å) and two longer (2.95 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Sn(1) bond length is 2.25 Å. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to four equivalent Ti(1), nine equivalent Mn(1), and three equivalent Sn(1) atoms. All Mn(2)-Sn(1) bond lengths are 3.06 Å. Sn(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.