data_Ca2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   4.84
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ge
_chemical_formula_sum   'Ca8 Ge4'
_cell_volume   337.08
_cell_formula_units_Z   4
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  Ca0  1  0.02  0.21  0.67  1.0
  Ca  Ca1  1  0.51  0.63  0.61  1.0
  Ca  Ca2  1  0.67  0.63  0.93  1.0
  Ca  Ca3  1  0.18  0.21  0.87  1.0
  Ca  Ca4  1  0.49  0.63  0.21  1.0
  Ca  Ca5  1  1.0  0.21  0.14  1.0
  Ca  Ca6  1  0.16  0.21  0.47  1.0
  Ca  Ca7  1  0.65  0.63  0.41  1.0
  Ge  Ge8  1  0.95  0.21  0.97  1.0
  Ge  Ge9  1  0.78  0.21  0.57  1.0
  Ge  Ge10  1  0.89  0.63  0.51  1.0
  Ge  Ge11  1  0.72  0.63  0.11  1.0

data_Ca2Ge
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.84
_cell_length_b   7.67
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Ge
_chemical_formula_sum   'Ca8 Ge4'
_cell_volume   337.08
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ca0  2  0.29  0.16  0.61  1.0
  Ca  Ca1  2  0.29  0.33  0.93  1.0
  Ca  Ca2  2  0.29  0.18  0.13  1.0
  Ca  Ca3  2  0.29  0.35  0.33  1.0
  Ge  Ge4  2  0.29  0.11  0.43  1.0
  Ge  Ge5  2  0.29  0.95  0.03  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ge Ge Ge Ge