data_Fe2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuGe
_chemical_formula_sum   'Fe2 Cu1 Ge1'
_cell_volume   48.04
_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  Fe1  1  0.5  0.5  0.42  1.0
  Fe  Fe2  1  0.5  0.5  0.89  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.65  1.0

data_Fe2CuGe
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Fe2CuGe
_chemical_formula_sum   'Fe2 Cu1 Ge1'
_cell_volume   48.04
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  0.42  1.0
  Fe  Fe1  1  0.5  0.5  0.89  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.65  1.0

Fe Fe Cu Ge
Fe Fe Cu Ge 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 2 3 o o - 
Fe2CuGe crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Fe(2) and four equivalent Ge(1) atoms. There is one shorter (2.50 Å) and one longer (2.81 Å) Fe(1)-Fe(2) bond length. There are a spread of Fe(1)-Ge(1) bond distances ranging from 2.45-2.48 Å. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Cu(1), and four equivalent Ge(1) atoms. There are a spread of Fe(2)-Cu(1) bond distances ranging from 2.19-2.22 Å. There are a spread of Fe(2)-Ge(1) bond distances ranging from 2.45-2.48 Å. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Fe(2) and one Ge(1) atom. The Cu(1)-Ge(1) bond length is 1.83 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and one Cu(1) atom.