data_CaMnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnPd2
_chemical_formula_sum   'Ca1 Mn1 Pd2'
_cell_volume   65.89
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.24  0.0  0.0  1.0
  Pd  Pd2  1  0.62  0.25  0.45  1.0
  Pd  Pd3  1  0.62  0.75  0.45  1.0

data_CaMnPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   94.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnPd2
_chemical_formula_sum   'Ca1 Mn1 Pd2'
_cell_volume   65.89
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.24  0.0  1.0
  Pd  Pd2  1  0.45  0.62  0.25  1.0
  Pd  Pd3  1  0.45  0.62  0.75  1.0

Ca Mn Pd Pd
Ca Mn Pd Pd 0 1 o o o 0 2 - o o 0 2 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o - 1 3 o - o 1 3 o - - 2 3 o o o 2 3 o - o 2 2 o o + 3 3 o o + 
CaMnPd2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Mn(1), two equivalent Pd(1), and two equivalent Pd(2) atoms. The Ca(1)-Mn(1) bond length is 1.17 Å. There is one shorter (2.58 Å) and one longer (2.74 Å) Ca(1)-Pd(1) bond length. There is one shorter (2.44 Å) and one longer (2.62 Å) Ca(1)-Pd(2) bond length. Mn(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pd(1), and two equivalent Pd(2) atoms. There is one shorter (2.44 Å) and one longer (2.62 Å) Mn(1)-Pd(1) bond length. There is one shorter (2.58 Å) and one longer (2.74 Å) Mn(1)-Pd(2) bond length. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Mn(1), two equivalent Pd(1), and two equivalent Pd(2) atoms. Both Pd(1)-Pd(1) bond lengths are 2.89 Å. There is one shorter (2.35 Å) and one longer (2.43 Å) Pd(1)-Pd(2) bond length. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Mn(1), two equivalent Pd(1), and two equivalent Pd(2) atoms. Both Pd(2)-Pd(2) bond lengths are 2.89 Å.