The compound described by Pd5InSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1), two equivalent In(1), and two equivalent Se(1) atoms. In(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form InPd12 cuboctahedra that share corners with four equivalent In(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_InPd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.055
_cell_length_b   4.055
_cell_length_c   7.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.249
_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
  In  In0  1  0.500  0.500  0.000  1.0
  Pd  Pd1  1  0.000  0.000  0.000  1.0
  Pd  Pd2  1  0.500  0.000  0.721  1.0
  Pd  Pd3  1  0.000  0.500  0.721  1.0
  Pd  Pd4  1  0.500  0.000  0.279  1.0
  Pd  Pd5  1  0.000  0.500  0.279  1.0
  Se  Se6  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Pd5InSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1), two equivalent In(1), and two equivalent Se(1) atoms. In(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form InPd12 cuboctahedra that share corners with four equivalent In(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_InPd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.055
_cell_length_b   4.055
_cell_length_c   7.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.249
_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
  In  In0  1  0.500  0.500  0.000  1.0
  Pd  Pd1  1  0.000  0.000  0.000  1.0
  Pd  Pd2  1  0.500  0.000  0.721  1.0
  Pd  Pd3  1  0.000  0.500  0.721  1.0
  Pd  Pd4  1  0.500  0.000  0.279  1.0
  Pd  Pd5  1  0.000  0.500  0.279  1.0
  Se  Se6  1  0.000  0.000  0.500  1.0
[/CIF]
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