data_MnTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   121.83
_cell_angle_beta   121.83
_cell_angle_gamma   86.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Pd
_chemical_formula_sum   'Mn1 Tl2 Pd1'
_cell_volume   79.42
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.37  0.77  1.0
  Tl  Tl3  1  0.37  0.0  0.77  1.0
  Pd  Pd1  1  0.0  0.0  0.54  1.0

data_MnTl2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   133.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTl2Pd
_chemical_formula_sum   'Mn2 Tl4 Pd2'
_cell_volume   158.85
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  4  0.41  0.18  0.6  1.0
  Pd  Pd2  2  0.46  0.0  0.46  1.0

Mn Tl Tl Pd
Mn Tl Tl Pd 0 1 o o - 0 1 o - - 0 2 - o - 0 2 o o - 0 3 o o - 0 3 o o o 1 3 o o o 2 3 o o o 
MnPdTl2 crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Pd(1) and four equivalent Tl(1) atoms. There is one shorter (2.25 Å) and one longer (2.63 Å) Mn(1)-Pd(1) bond length. There are two shorter (2.57 Å) and two longer (2.66 Å) Mn(1)-Tl(1) bond lengths. Pd(1) is bonded in a distorted water-like geometry to two equivalent Mn(1) and two equivalent Tl(1) atoms. Both Pd(1)-Tl(1) bond lengths are 1.54 Å. Tl(1) is bonded in a single-bond geometry to two equivalent Mn(1) and one Pd(1) atom.