data_MgTiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   20.02
_cell_angle_beta   20.02
_cell_angle_gamma   20.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiPd2
_chemical_formula_sum   'Mg1 Ti1 Pd2'
_cell_volume   65.75
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.67  1.0
  Pd  Pd1  1  0.0  0.0  0.07  1.0
  Pd  Pd2  1  0.0  0.0  0.27  1.0

data_MgTiPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   3.0
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   101.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiPd2
_chemical_formula_sum   'Mg2 Ti2 Pd4'
_cell_volume   131.5
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.33  1.0
  Pd  Pd2  2  0.0  0.0  0.73  1.0
  Pd  Pd3  2  0.0  0.0  0.93  1.0

Mg Ti Pd Pd
Mg Ti Pd Pd 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o + 2 3 o o o 
MgTiPd2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a single-bond geometry to one Ti(1) and one Pd(1) atom. The Mg(1)-Ti(1) bond length is 2.85 Å. The Mg(1)-Pd(1) bond length is 0.63 Å. Ti(1) is bonded in a 8-coordinate geometry to one Mg(1), six equivalent Ti(1), and one Pd(2) atom. All Ti(1)-Ti(1) bond lengths are 3.00 Å. The Ti(1)-Pd(2) bond length is 3.48 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one Mg(1) and one Pd(2) atom. The Pd(1)-Pd(2) bond length is 1.67 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Ti(1) and one Pd(1) atom.