data_CaAl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   136.16
_cell_angle_beta   136.16
_cell_angle_gamma   63.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Ge
_chemical_formula_sum   'Ca1 Al2 Ge1'
_cell_volume   82.05
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.08  0.0  0.37  1.0
  Al  Al1  1  0.0  0.08  0.37  1.0
  Ge  Ge3  1  0.0  0.0  0.73  1.0

data_CaAl2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   121.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2Ge
_chemical_formula_sum   'Ca2 Al4 Ge2'
_cell_volume   164.1
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.17  0.46  0.71  1.0
  Ge  Ge2  2  0.27  0.0  0.27  1.0

Ca Al Al Ge