data_Zr2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.81
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   94.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuGe
_chemical_formula_sum   'Zr2 Cu1 Ge1'
_cell_volume   73.06
_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  Zr2  1  0.49  0.0  0.55  1.0
  Zr  Zr3  1  0.33  0.4  0.66  1.0
  Cu  Cu0  1  0.96  0.0  0.14  1.0
  Ge  Ge1  1  0.84  0.4  0.11  1.0

data_Zr2CuGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.81
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   94.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuGe
_chemical_formula_sum   'Zr2 Cu1 Ge1'
_cell_volume   73.06
_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  Zr0  1  0.33  0.4  0.66  1.0
  Zr  Zr1  1  0.49  0.0  0.55  1.0
  Cu  Cu2  1  0.96  0.0  0.14  1.0
  Ge  Ge3  1  0.84  0.4  0.11  1.0

Zr Zr Cu Ge
Zr Zr Cu Ge 0 2 - o o 0 2 o o o 0 1 o o o 2 3 o o o 
Zr2CuGe crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Cu(1) atoms. The Zr(1)-Zr(2) bond length is 2.09 Å. There is one shorter (2.52 Å) and one longer (2.60 Å) Zr(1)-Cu(1) bond length. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Ge(1) atoms. There are a spread of Zr(2)-Ge(1) bond distances ranging from 2.62-3.03 Å. Cu(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and two equivalent Ge(1) atoms. There is one shorter (1.98 Å) and one longer (2.89 Å) Cu(1)-Ge(1) bond length. Ge(1) is bonded in a 5-coordinate geometry to three equivalent Zr(2) and two equivalent Cu(1) atoms.