The material structure described by Be12Fe crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent Be(1), four equivalent Be(2), four equivalent Be(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Fe2 cuboctahedra. In the second Be site, Be(3) is bonded in a distorted q6 geometry to two equivalent Be(3), four equivalent Be(1), four equivalent Be(2), and two equivalent Fe(1) atoms. In the third Be site, Be(2) is bonded in a 10-coordinate geometry to one Be(2), four equivalent Be(1), four equivalent Be(3), and one Fe(1) atom. Fe(1) is bonded in a 20-coordinate geometry to four equivalent Be(2), eight equivalent Be(1), and eight equivalent Be(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   5.473
_cell_length_c   5.473
_cell_angle_alpha   81.839
_cell_angle_beta   67.867
_cell_angle_gamma   67.867
_symmetry_Int_Tables_number   1
_cell_volume   106.004
_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
  Be  Be0  1  0.000  0.000  0.500  1.0
  Be  Be1  1  0.500  0.000  0.500  1.0
  Be  Be2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.500  0.000  1.0
  Be  Be4  1  0.000  0.347  0.653  1.0
  Be  Be5  1  0.000  0.653  0.347  1.0
  Be  Be6  1  0.653  0.347  0.347  1.0
  Be  Be7  1  0.347  0.653  0.653  1.0
  Be  Be8  1  0.500  0.786  0.214  1.0
  Be  Be9  1  0.500  0.214  0.786  1.0
  Be  Be10  1  0.714  0.786  0.786  1.0
  Be  Be11  1  0.286  0.214  0.214  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Be12Fe crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent Be(1), four equivalent Be(2), four equivalent Be(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Fe2 cuboctahedra. In the second Be site, Be(3) is bonded in a distorted q6 geometry to two equivalent Be(3), four equivalent Be(1), four equivalent Be(2), and two equivalent Fe(1) atoms. In the third Be site, Be(2) is bonded in a 10-coordinate geometry to one Be(2), four equivalent Be(1), four equivalent Be(3), and one Fe(1) atom. Fe(1) is bonded in a 20-coordinate geometry to four equivalent Be(2), eight equivalent Be(1), and eight equivalent Be(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   5.473
_cell_length_c   5.473
_cell_angle_alpha   81.839
_cell_angle_beta   67.867
_cell_angle_gamma   67.867
_symmetry_Int_Tables_number   1
_cell_volume   106.004
_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
  Be  Be0  1  0.000  0.000  0.500  1.0
  Be  Be1  1  0.500  0.000  0.500  1.0
  Be  Be2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.500  0.000  1.0
  Be  Be4  1  0.000  0.347  0.653  1.0
  Be  Be5  1  0.000  0.653  0.347  1.0
  Be  Be6  1  0.653  0.347  0.347  1.0
  Be  Be7  1  0.347  0.653  0.653  1.0
  Be  Be8  1  0.500  0.786  0.214  1.0
  Be  Be9  1  0.500  0.214  0.786  1.0
  Be  Be10  1  0.714  0.786  0.786  1.0
  Be  Be11  1  0.286  0.214  0.214  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
[/CIF]
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