data_ZrNb2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   137.84
_cell_angle_beta   137.84
_cell_angle_gamma   61.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Ge
_chemical_formula_sum   'Zr1 Nb2 Ge1'
_cell_volume   74.38
_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  0.0  0.0  0.74  1.0
  Nb  Nb1  1  0.98  0.0  0.37  1.0
  Nb  Nb2  1  0.0  0.98  0.37  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ZrNb2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   120.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNb2Ge
_chemical_formula_sum   'Zr2 Nb4 Ge2'
_cell_volume   148.76
_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  0.26  0.0  0.26  1.0
  Nb  Nb1  4  0.12  0.49  0.61  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0

Zr Nb Nb Ge
Zr Nb Nb Ge 0 3 o o + 1 2 + - o 