The crystal structure described by Fe3CuAs2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to two equivalent Fe(2), two equivalent Cu(1), and five equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Fe(1), four equivalent Cu(1), and four equivalent As(1) atoms to form distorted FeFe4Cu4As4 cuboctahedra that share corners with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, faces with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, and faces with four equivalent Cu(1)Fe8As4 cuboctahedra. Cu(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent As(1) atoms to form CuFe8As4 cuboctahedra that share corners with four equivalent Cu(1)Fe8As4 cuboctahedra, faces with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, and faces with four equivalent Cu(1)Fe8As4 cuboctahedra. As(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), five equivalent Fe(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Fe3CuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.656
_cell_length_b   3.656
_cell_length_c   5.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.969
_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
  Fe  Fe0  1  0.500  0.000  0.318  1.0
  Fe  Fe1  1  0.000  0.500  0.682  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  As  As4  1  0.500  0.000  0.716  1.0
  As  As5  1  0.000  0.500  0.284  1.0
[/CIF]
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The crystal structure described by Fe3CuAs2 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to two equivalent Fe(2), two equivalent Cu(1), and five equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Fe(1), four equivalent Cu(1), and four equivalent As(1) atoms to form distorted FeFe4Cu4As4 cuboctahedra that share corners with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, faces with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, and faces with four equivalent Cu(1)Fe8As4 cuboctahedra. Cu(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent As(1) atoms to form CuFe8As4 cuboctahedra that share corners with four equivalent Cu(1)Fe8As4 cuboctahedra, faces with four equivalent Fe(2)Fe4Cu4As4 cuboctahedra, and faces with four equivalent Cu(1)Fe8As4 cuboctahedra. As(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), five equivalent Fe(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Fe3CuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.656
_cell_length_b   3.656
_cell_length_c   5.984
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.969
_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
  Fe  Fe0  1  0.500  0.000  0.318  1.0
  Fe  Fe1  1  0.000  0.500  0.682  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  As  As4  1  0.500  0.000  0.716  1.0
  As  As5  1  0.000  0.500  0.284  1.0
[/CIF]
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