data_TiMnCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.22
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   34.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCd2
_chemical_formula_sum   'Ti1 Mn1 Cd2'
_cell_volume   72.15
_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  0.01  0.0  0.43  1.0
  Mn  Mn2  1  0.22  0.0  0.4  1.0
  Cd  Cd0  1  0.03  0.0  0.0  1.0
  Cd  Cd1  1  0.52  0.0  0.84  1.0

data_TiMnCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.01
_cell_length_c   5.22
_cell_angle_alpha   101.2
_cell_angle_beta   90.0
_cell_angle_gamma   107.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCd2
_chemical_formula_sum   'Ti1 Mn1 Cd2'
_cell_volume   72.15
_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  Ti0  1  0.0  0.99  0.57  1.0
  Mn  Mn1  1  0.0  0.78  0.6  1.0
  Cd  Cd2  1  0.0  0.48  0.16  1.0
  Cd  Cd3  1  0.0  0.97  1.0  1.0

Ti Mn Cd Cd
Ti Mn Cd Cd 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 - o - 2 3 o o - 3 3 + - o 
TiMnCd2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Mn(1) and two equivalent Cd(1) atoms. The Ti(1)-Mn(1) bond length is 1.05 Å. There is one shorter (2.22 Å) and one longer (3.01 Å) Ti(1)-Cd(1) bond length. Mn(1) is bonded in a distorted single-bond geometry to one Ti(1), one Cd(1), and one Cd(2) atom. The Mn(1)-Cd(1) bond length is 2.11 Å. The Mn(1)-Cd(2) bond length is 2.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to two equivalent Ti(1), one Mn(1), two equivalent Cd(1), and two equivalent Cd(2) atoms. Both Cd(1)-Cd(1) bond lengths are 2.95 Å. There is one shorter (2.49 Å) and one longer (2.79 Å) Cd(1)-Cd(2) bond length. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to one Mn(1) and two equivalent Cd(1) atoms.