data_TiMn2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2In
_chemical_formula_sum   'Ti1 Mn2 In1'
_cell_volume   60.95
_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  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.58  0.58  0.75  1.0
  Mn  Mn2  1  0.58  0.58  0.36  1.0
  In  In0  1  0.0  0.0  0.06  1.0

data_TiMn2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMn2In
_chemical_formula_sum   'Ti2 Mn4 In2'
_cell_volume   121.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ti0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.08  0.5  0.36  1.0
  Mn  Mn2  2  0.08  0.5  0.75  1.0
  In  In3  2  0.0  0.0  0.06  1.0

Ti Mn Mn In
Ti Mn Mn In 0 3 o o o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 2 o - o 0 2 - o o 0 2 - - o 1 3 o + + 1 3 + o + 1 3 + + + 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
TiMn2In crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to four equivalent Mn(1) and one In(1) atom. There are a spread of Ti(1)-Mn(1) bond distances ranging from 2.42-2.99 Å. The Ti(1)-In(1) bond length is 0.36 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Mn(2), and four equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 2.37 Å. All Mn(1)-Mn(1) bond lengths are 3.16 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to one Mn(1), four equivalent Mn(2), and four equivalent In(1) atoms. All Mn(2)-Mn(2) bond lengths are 3.16 Å. There are a spread of Mn(2)-In(1) bond distances ranging from 2.65-3.19 Å. In(1) is bonded in a single-bond geometry to one Ti(1) and four equivalent Mn(2) atoms.