data_ZrAl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   135.65
_cell_angle_beta   135.33
_cell_angle_gamma   64.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ge
_chemical_formula_sum   'Zr1 Al2 Ge1'
_cell_volume   69.71
_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  0.99  0.19  1.0
  Al  Al0  1  0.0  0.0  0.84  1.0
  Al  Al1  1  0.98  0.0  0.26  1.0
  Ge  Ge2  1  0.0  0.0  0.42  1.0

data_ZrAl2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.98
_cell_length_c   5.24
_cell_angle_alpha   112.34
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ge
_chemical_formula_sum   'Zr1 Al2 Ge1'
_cell_volume   69.71
_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  0.01  0.19  0.19  1.0
  Al  Al1  1  0.0  0.26  0.28  1.0
  Al  Al2  1  0.0  0.84  0.84  1.0
  Ge  Ge3  1  0.0  0.42  0.42  1.0

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