data_Be2FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   2.87
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   91.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeCu
_chemical_formula_sum   'Be2 Fe1 Cu1'
_cell_volume   38.39
_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  0.26  0.44  0.21  1.0
  Be  Be1  1  0.17  0.44  0.01  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.94  0.0  0.61  1.0

data_Be2FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   2.87
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   91.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeCu
_chemical_formula_sum   'Be2 Fe1 Cu1'
_cell_volume   38.39
_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  0.17  0.44  0.01  1.0
  Be  Be1  1  0.26  0.44  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.94  0.0  0.61  1.0

Be Be Fe Cu
Be Be Fe Cu 0 1 o o o 0 3 - + o 0 3 - o o 1 2 o o o 1 3 - + - 1 3 - o - 2 3 - o - 3 3 + o o 3 3 o + o 
Be2FeCu crystallizes in the triclinic P1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(2) and three equivalent Cu(1) atoms. The Be(1)-Be(2) bond length is 1.05 Å. There are a spread of Be(1)-Cu(1) bond distances ranging from 2.59-2.96 Å. In the second Be site, Be(2) is bonded in a distorted T-shaped geometry to one Be(1), two equivalent Fe(1), and two equivalent Cu(1) atoms. There is one shorter (1.33 Å) and one longer (1.68 Å) Be(2)-Fe(1) bond length. There is one shorter (2.50 Å) and one longer (2.70 Å) Be(2)-Cu(1) bond length. Fe(1) is bonded in a 2-coordinate geometry to two equivalent Be(2) and one Cu(1) atom. The Fe(1)-Cu(1) bond length is 2.04 Å. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Be(2), three equivalent Be(1), one Fe(1), and four equivalent Cu(1) atoms. There are two shorter (2.56 Å) and two longer (2.87 Å) Cu(1)-Cu(1) bond lengths.