data_MnSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   7.81
_cell_length_c   7.81
_cell_angle_alpha   20.67
_cell_angle_beta   20.67
_cell_angle_gamma   20.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi2Pd
_chemical_formula_sum   'Mn1 Si2 Pd1'
_cell_volume   51.88
_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
  Si  Si2  1  0.0  0.0  0.04  1.0
  Si  Si3  1  0.0  0.0  0.88  1.0
  Pd  Pd1  1  0.0  0.0  0.46  1.0

data_MnSi2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   2.8
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnSi2Pd
_chemical_formula_sum   'Mn2 Si4 Pd2'
_cell_volume   103.76
_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
  Si  Si1  2  0.0  0.0  0.12  1.0
  Si  Si2  2  0.0  0.0  0.96  1.0
  Pd  Pd3  2  0.0  0.0  0.54  1.0

Mn Si Si Pd
Mn Si Si Pd 0 1 o o o 0 2 o o - 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
MnPdSi2 crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a linear geometry to one Si(1) and one Si(2) atom. The Mn(1)-Si(1) bond length is 0.28 Å. The Mn(1)-Si(2) bond length is 0.96 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to six Pd(1,1); one Si(1); and one Si(2) atom to form a mixture of distorted edge and corner-sharing PdSi2Pd6 hexagonal bipyramids. All Pd(1)-Pd(1,1) bond lengths are 2.80 Å. The Pd(1)-Si(1) bond length is 3.28 Å. The Pd(1)-Si(2) bond length is 3.28 Å. In the second Pd site, Pd(1) is bonded to six Pd(1,1); one Si(1); and one Si(2) atom to form a mixture of distorted edge and corner-sharing PdSi2Pd6 hexagonal bipyramids. Both Pd(1)-Pd(1) bond lengths are 2.80 Å. The Pd(1)-Si(1) bond length is 3.28 Å. The Pd(1)-Si(2) bond length is 3.28 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Mn(1) and one Pd(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Mn(1) and one Pd(1) atom.