The compound described by Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one Pd(2), four equivalent Pd(1), two equivalent Si(1), and three equivalent Si(2) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to two equivalent Pd(1), five equivalent Pd(2), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 9-coordinate geometry to one Ca(1), five equivalent Ca(2), and three equivalent Si(1) atoms. In the second Pd site, Pd(1) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), one Pd(1), and three equivalent Pd(2) atoms. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2), six equivalent Ca(1), and four equivalent Pd(1) atoms. is represented by the CIF card [CIF]
data_Ca4Si3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.821
_cell_length_b   10.821
_cell_length_c   7.817
_cell_angle_alpha   71.452
_cell_angle_beta   71.452
_cell_angle_gamma   30.495
_symmetry_Int_Tables_number   1
_cell_volume   438.490
_cell_formula_units_Z   2
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  0.935  0.201  0.327  1.0
  Ca  Ca1  1  0.065  0.799  0.673  1.0
  Ca  Ca2  1  0.799  0.065  0.173  1.0
  Ca  Ca3  1  0.455  0.206  0.907  1.0
  Ca  Ca4  1  0.794  0.545  0.593  1.0
  Ca  Ca5  1  0.206  0.455  0.407  1.0
  Ca  Ca6  1  0.201  0.935  0.827  1.0
  Ca  Ca7  1  0.545  0.794  0.093  1.0
  Si  Si8  1  0.305  0.039  0.433  1.0
  Si  Si9  1  0.384  0.616  0.250  1.0
  Si  Si10  1  0.039  0.305  0.933  1.0
  Si  Si11  1  0.695  0.961  0.567  1.0
  Si  Si12  1  0.961  0.695  0.067  1.0
  Si  Si13  1  0.616  0.384  0.750  1.0
  Pd  Pd14  1  0.574  0.303  0.524  1.0
  Pd  Pd15  1  0.697  0.426  0.976  1.0
  Pd  Pd16  1  0.303  0.574  0.024  1.0
  Pd  Pd17  1  0.426  0.697  0.476  1.0
  Pd  Pd18  1  0.642  0.915  0.320  1.0
  Pd  Pd19  1  0.915  0.642  0.820  1.0
  Pd  Pd20  1  0.358  0.085  0.680  1.0
  Pd  Pd21  1  0.085  0.358  0.180  1.0
[/CIF]
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The compound described by Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one Pd(2), four equivalent Pd(1), two equivalent Si(1), and three equivalent Si(2) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to two equivalent Pd(1), five equivalent Pd(2), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 9-coordinate geometry to one Ca(1), five equivalent Ca(2), and three equivalent Si(1) atoms. In the second Pd site, Pd(1) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), one Pd(1), and three equivalent Pd(2) atoms. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to two equivalent Ca(2), six equivalent Ca(1), and four equivalent Pd(1) atoms. is represented by the CIF card [CIF]
data_Ca4Si3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.821
_cell_length_b   10.821
_cell_length_c   7.817
_cell_angle_alpha   71.452
_cell_angle_beta   71.452
_cell_angle_gamma   30.495
_symmetry_Int_Tables_number   1
_cell_volume   438.490
_cell_formula_units_Z   2
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  0.935  0.201  0.327  1.0
  Ca  Ca1  1  0.065  0.799  0.673  1.0
  Ca  Ca2  1  0.799  0.065  0.173  1.0
  Ca  Ca3  1  0.455  0.206  0.907  1.0
  Ca  Ca4  1  0.794  0.545  0.593  1.0
  Ca  Ca5  1  0.206  0.455  0.407  1.0
  Ca  Ca6  1  0.201  0.935  0.827  1.0
  Ca  Ca7  1  0.545  0.794  0.093  1.0
  Si  Si8  1  0.305  0.039  0.433  1.0
  Si  Si9  1  0.384  0.616  0.250  1.0
  Si  Si10  1  0.039  0.305  0.933  1.0
  Si  Si11  1  0.695  0.961  0.567  1.0
  Si  Si12  1  0.961  0.695  0.067  1.0
  Si  Si13  1  0.616  0.384  0.750  1.0
  Pd  Pd14  1  0.574  0.303  0.524  1.0
  Pd  Pd15  1  0.697  0.426  0.976  1.0
  Pd  Pd16  1  0.303  0.574  0.024  1.0
  Pd  Pd17  1  0.426  0.697  0.476  1.0
  Pd  Pd18  1  0.642  0.915  0.320  1.0
  Pd  Pd19  1  0.915  0.642  0.820  1.0
  Pd  Pd20  1  0.358  0.085  0.680  1.0
  Pd  Pd21  1  0.085  0.358  0.180  1.0
[/CIF]
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