The material described by Lu12Fe2Pb3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Pb(2) atoms. In the second Lu site, Lu(2) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and two equivalent Pb(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Lu(2), and one Fe(1) atom. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Lu(2) atoms. In the second Pb site, Pb(2) is bonded to four equivalent Lu(1) and eight equivalent Lu(2) atoms to form a mixture of distorted corner and face-sharing PbLu12 cuboctahedra. is represented by the CIF file [CIF]
data_Lu12Fe2Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.349
_cell_length_b   8.349
_cell_length_c   8.349
_cell_angle_alpha   110.017
_cell_angle_beta   110.017
_cell_angle_gamma   108.385
_symmetry_Int_Tables_number   1
_cell_volume   447.812
_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
  Lu  Lu0  1  0.310  0.310  0.619  1.0
  Lu  Lu1  1  0.690  0.690  0.381  1.0
  Lu  Lu2  1  0.310  0.690  0.000  1.0
  Lu  Lu3  1  0.690  0.310  0.000  1.0
  Lu  Lu4  1  0.458  0.212  0.246  1.0
  Lu  Lu5  1  0.542  0.788  0.754  1.0
  Lu  Lu6  1  0.966  0.212  0.754  1.0
  Lu  Lu7  1  0.212  0.966  0.754  1.0
  Lu  Lu8  1  0.034  0.788  0.246  1.0
  Lu  Lu9  1  0.788  0.034  0.246  1.0
  Lu  Lu10  1  0.212  0.458  0.246  1.0
  Lu  Lu11  1  0.788  0.542  0.754  1.0
  Fe  Fe12  1  0.381  0.381  0.000  1.0
  Fe  Fe13  1  0.619  0.619  0.000  1.0
  Pb  Pb14  1  0.000  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.000  0.500  1.0
  Pb  Pb16  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Lu12Fe2Pb3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Pb(2) atoms. In the second Lu site, Lu(2) is bonded in a 3-coordinate geometry to one Fe(1), one Pb(1), and two equivalent Pb(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Lu(2), and one Fe(1) atom. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Lu(2) atoms. In the second Pb site, Pb(2) is bonded to four equivalent Lu(1) and eight equivalent Lu(2) atoms to form a mixture of distorted corner and face-sharing PbLu12 cuboctahedra. is represented by the CIF file [CIF]
data_Lu12Fe2Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.349
_cell_length_b   8.349
_cell_length_c   8.349
_cell_angle_alpha   110.017
_cell_angle_beta   110.017
_cell_angle_gamma   108.385
_symmetry_Int_Tables_number   1
_cell_volume   447.812
_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
  Lu  Lu0  1  0.310  0.310  0.619  1.0
  Lu  Lu1  1  0.690  0.690  0.381  1.0
  Lu  Lu2  1  0.310  0.690  0.000  1.0
  Lu  Lu3  1  0.690  0.310  0.000  1.0
  Lu  Lu4  1  0.458  0.212  0.246  1.0
  Lu  Lu5  1  0.542  0.788  0.754  1.0
  Lu  Lu6  1  0.966  0.212  0.754  1.0
  Lu  Lu7  1  0.212  0.966  0.754  1.0
  Lu  Lu8  1  0.034  0.788  0.246  1.0
  Lu  Lu9  1  0.788  0.034  0.246  1.0
  Lu  Lu10  1  0.212  0.458  0.246  1.0
  Lu  Lu11  1  0.788  0.542  0.754  1.0
  Fe  Fe12  1  0.381  0.381  0.000  1.0
  Fe  Fe13  1  0.619  0.619  0.000  1.0
  Pb  Pb14  1  0.000  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.000  0.500  1.0
  Pb  Pb16  1  0.000  0.500  0.500  1.0
[/CIF]
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