data_ZrAl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   20.13
_cell_angle_beta   20.13
_cell_angle_gamma   20.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ge
_chemical_formula_sum   'Zr1 Al2 Ge1'
_cell_volume   75.36
_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  0.85  1.0
  Al  Al0  1  0.0  0.0  0.3  1.0
  Al  Al1  1  0.0  0.0  0.58  1.0
  Ge  Ge2  1  0.0  0.0  0.33  1.0

data_ZrAl2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl2Ge
_chemical_formula_sum   'Zr2 Al4 Ge2'
_cell_volume   150.73
_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  -0.0  0.0  0.15  1.0
  Al  Al1  2  -0.0  0.0  0.42  1.0
  Al  Al2  2  -0.0  0.0  0.7  1.0
  Ge  Ge3  2  -0.0  0.0  0.67  1.0

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