data_ZrFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Ge
_chemical_formula_sum   'Zr1 Fe2 Ge1'
_cell_volume   59.88
_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
  Zr  Zr3  1  0.53  0.53  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.31  1.0
  Fe  Fe1  1  0.53  0.53  0.57  1.0
  Ge  Ge2  1  0.0  0.0  0.87  1.0

data_ZrFe2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFe2Ge
_chemical_formula_sum   'Zr2 Fe4 Ge2'
_cell_volume   119.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.03  0.5  0.87  1.0
  Fe  Fe1  2  0.0  0.0  0.31  1.0
  Fe  Fe2  2  0.03  0.5  0.57  1.0
  Ge  Ge3  2  0.0  0.0  0.87  1.0

Zr Fe Fe Ge
ZrFe2Ge crystallizes in the monoclinic Cm space group. Zr(1) is bonded to one Fe(2), four equivalent Fe(1), and four equivalent Ge(1) atoms to form a mixture of edge and face-sharing ZrFe5Ge4 square pyramids. The Zr(1)-Fe(2) bond length is 1.92 Å. There are a spread of Zr(1)-Fe(1) bond distances ranging from 3.48-3.63 Å. There are a spread of Zr(1)-Ge(1) bond distances ranging from 2.04-2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), four equivalent Fe(1), four equivalent Fe(2), and one Ge(1) atom. All Fe(1)-Fe(1) bond lengths are 3.05 Å. There are a spread of Fe(1)-Fe(2) bond distances ranging from 2.64-2.83 Å. The Fe(1)-Ge(1) bond length is 2.81 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Zr(1) and four equivalent Fe(1) atoms. Ge(1) is bonded in a distorted square co-planar geometry to four equivalent Zr(1) and one Fe(1) atom.