The material structure described by FeZn13 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent Zn(2), two equivalent Zn(5), four equivalent Zn(1), and four equivalent Zn(3) atoms to form FeZn12 cuboctahedra that share corners with two equivalent Fe(1)Zn12 cuboctahedra and faces with two equivalent Zn(5)Zn10Fe2 cuboctahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to one Fe(1), one Zn(5), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and four equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded in a 11-coordinate geometry to one Fe(1), one Zn(4), one Zn(5), four equivalent Zn(1), and six equivalent Zn(3) atoms. In the third Zn site, Zn(3) is bonded in a 13-coordinate geometry to one Fe(1), one Zn(5), two equivalent Zn(3), two equivalent Zn(4), three equivalent Zn(2), and four equivalent Zn(1) atoms. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Zn(2), one Zn(4), four equivalent Zn(1), and four equivalent Zn(3) atoms. In the fifth Zn site, Zn(5) is bonded to two equivalent Fe(1), two equivalent Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms to form ZnZn10Fe2 cuboctahedra that share corners with two equivalent Zn(5)Zn10Fe2 cuboctahedra and faces with two equivalent Fe(1)Zn12 cuboctahedra. is represented by the CIF file [CIF]
data_Zn13Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   6.572
_cell_length_c   5.263
_cell_angle_alpha   79.971
_cell_angle_beta   79.971
_cell_angle_gamma   70.498
_symmetry_Int_Tables_number   1
_cell_volume   209.360
_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
  Zn  Zn0  1  0.380  0.792  0.694  1.0
  Zn  Zn1  1  0.792  0.380  0.694  1.0
  Zn  Zn2  1  0.620  0.208  0.306  1.0
  Zn  Zn3  1  0.208  0.620  0.306  1.0
  Zn  Zn4  1  0.227  0.227  0.640  1.0
  Zn  Zn5  1  0.773  0.773  0.360  1.0
  Zn  Zn6  1  0.349  0.991  0.185  1.0
  Zn  Zn7  1  0.991  0.349  0.185  1.0
  Zn  Zn8  1  0.651  0.009  0.815  1.0
  Zn  Zn9  1  0.009  0.651  0.815  1.0
  Zn  Zn10  1  0.608  0.608  0.079  1.0
  Zn  Zn11  1  0.392  0.392  0.921  1.0
  Zn  Zn12  1  0.000  0.000  0.500  1.0
  Fe  Fe13  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by FeZn13 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded to two equivalent Zn(2), two equivalent Zn(5), four equivalent Zn(1), and four equivalent Zn(3) atoms to form FeZn12 cuboctahedra that share corners with two equivalent Fe(1)Zn12 cuboctahedra and faces with two equivalent Zn(5)Zn10Fe2 cuboctahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to one Fe(1), one Zn(5), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and four equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded in a 11-coordinate geometry to one Fe(1), one Zn(4), one Zn(5), four equivalent Zn(1), and six equivalent Zn(3) atoms. In the third Zn site, Zn(3) is bonded in a 13-coordinate geometry to one Fe(1), one Zn(5), two equivalent Zn(3), two equivalent Zn(4), three equivalent Zn(2), and four equivalent Zn(1) atoms. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Zn(2), one Zn(4), four equivalent Zn(1), and four equivalent Zn(3) atoms. In the fifth Zn site, Zn(5) is bonded to two equivalent Fe(1), two equivalent Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms to form ZnZn10Fe2 cuboctahedra that share corners with two equivalent Zn(5)Zn10Fe2 cuboctahedra and faces with two equivalent Fe(1)Zn12 cuboctahedra. is represented by the CIF file [CIF]
data_Zn13Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   6.572
_cell_length_c   5.263
_cell_angle_alpha   79.971
_cell_angle_beta   79.971
_cell_angle_gamma   70.498
_symmetry_Int_Tables_number   1
_cell_volume   209.360
_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
  Zn  Zn0  1  0.380  0.792  0.694  1.0
  Zn  Zn1  1  0.792  0.380  0.694  1.0
  Zn  Zn2  1  0.620  0.208  0.306  1.0
  Zn  Zn3  1  0.208  0.620  0.306  1.0
  Zn  Zn4  1  0.227  0.227  0.640  1.0
  Zn  Zn5  1  0.773  0.773  0.360  1.0
  Zn  Zn6  1  0.349  0.991  0.185  1.0
  Zn  Zn7  1  0.991  0.349  0.185  1.0
  Zn  Zn8  1  0.651  0.009  0.815  1.0
  Zn  Zn9  1  0.009  0.651  0.815  1.0
  Zn  Zn10  1  0.608  0.608  0.079  1.0
  Zn  Zn11  1  0.392  0.392  0.921  1.0
  Zn  Zn12  1  0.000  0.000  0.500  1.0
  Fe  Fe13  1  0.000  0.000  0.000  1.0
[/CIF]
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