The material described by FeCu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to twelve equivalent Cu(1) atoms to form FeCu12 cuboctahedra that share corners with six equivalent Fe(1)Cu12 cuboctahedra, corners with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra, edges with eighteen equivalent Cu(1)Fe4Cu8 cuboctahedra, faces with eight equivalent Fe(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra. Cu(1) is bonded to four equivalent Fe(1) and eight equivalent Cu(1) atoms to form CuFe4Cu8 cuboctahedra that share corners with four equivalent Fe(1)Cu12 cuboctahedra, corners with fourteen equivalent Cu(1)Fe4Cu8 cuboctahedra, edges with six equivalent Fe(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra, faces with four equivalent Fe(1)Cu12 cuboctahedra, and faces with sixteen equivalent Cu(1)Fe4Cu8 cuboctahedra. is represented by the CIF file [CIF]
data_FeCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.169
_cell_length_c   4.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.251
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.333  0.667  0.750  1.0
  Fe  Fe1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.167  0.334  0.250  1.0
  Cu  Cu3  1  0.666  0.833  0.250  1.0
  Cu  Cu4  1  0.167  0.833  0.250  1.0
  Cu  Cu5  1  0.833  0.666  0.750  1.0
  Cu  Cu6  1  0.334  0.167  0.750  1.0
  Cu  Cu7  1  0.833  0.167  0.750  1.0
[/CIF]
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The material described by FeCu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to twelve equivalent Cu(1) atoms to form FeCu12 cuboctahedra that share corners with six equivalent Fe(1)Cu12 cuboctahedra, corners with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra, edges with eighteen equivalent Cu(1)Fe4Cu8 cuboctahedra, faces with eight equivalent Fe(1)Cu12 cuboctahedra, and faces with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra. Cu(1) is bonded to four equivalent Fe(1) and eight equivalent Cu(1) atoms to form CuFe4Cu8 cuboctahedra that share corners with four equivalent Fe(1)Cu12 cuboctahedra, corners with fourteen equivalent Cu(1)Fe4Cu8 cuboctahedra, edges with six equivalent Fe(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(1)Fe4Cu8 cuboctahedra, faces with four equivalent Fe(1)Cu12 cuboctahedra, and faces with sixteen equivalent Cu(1)Fe4Cu8 cuboctahedra. is represented by the CIF file [CIF]
data_FeCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.169
_cell_length_b   5.169
_cell_length_c   4.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.251
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.333  0.667  0.750  1.0
  Fe  Fe1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.167  0.334  0.250  1.0
  Cu  Cu3  1  0.666  0.833  0.250  1.0
  Cu  Cu4  1  0.167  0.833  0.250  1.0
  Cu  Cu5  1  0.833  0.666  0.750  1.0
  Cu  Cu6  1  0.334  0.167  0.750  1.0
  Cu  Cu7  1  0.833  0.167  0.750  1.0
[/CIF]
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