The crystal structure described by BeFe3 crystallizes in the orthorhombic Cmmm space group. Be(1) is bonded to four equivalent Be(1) and eight equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing BeBe4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to four equivalent Be(1) and four equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to four equivalent Fe(2) and eight equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BeFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.434
_cell_length_b   2.434
_cell_length_c   7.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.261
_symmetry_Int_Tables_number   1
_cell_volume   42.764
_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  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.771  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.229  1.0
[/CIF]
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The crystal structure described by BeFe3 crystallizes in the orthorhombic Cmmm space group. Be(1) is bonded to four equivalent Be(1) and eight equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing BeBe4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to four equivalent Be(1) and four equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to four equivalent Fe(2) and eight equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BeFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.434
_cell_length_b   2.434
_cell_length_c   7.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.261
_symmetry_Int_Tables_number   1
_cell_volume   42.764
_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  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.771  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.229  1.0
[/CIF]
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