data_Ca2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ge
_chemical_formula_sum   'Ca8 Ge4'
_cell_volume   377.92
_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  0.0  0.0  0.91  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.54  0.74  0.36  1.0
  Ca  Ca3  1  0.79  0.04  0.45  1.0
  Ca  Ca4  1  0.46  0.74  0.36  1.0
  Ca  Ca5  1  0.0  0.07  0.36  1.0
  Ca  Ca6  1  0.33  0.7  0.45  1.0
  Ca  Ca7  1  0.87  0.04  0.45  1.0
  Ge  Ge8  1  0.33  0.92  0.15  1.0
  Ge  Ge9  1  0.0  0.85  0.24  1.0
  Ge  Ge10  1  0.0  0.85  0.67  1.0
  Ge  Ge11  1  0.33  0.92  0.58  1.0

data_Ca2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ge
_chemical_formula_sum   'Ca8 Ge4'
_cell_volume   377.92
_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  -0.0  0.07  0.36  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.91  1.0
  Ca  Ca3  1  0.33  0.7  0.45  1.0
  Ca  Ca4  1  0.46  0.74  0.36  1.0
  Ca  Ca5  1  0.54  0.74  0.36  1.0
  Ca  Ca6  1  0.79  0.04  0.45  1.0
  Ca  Ca7  1  0.87  0.04  0.45  1.0
  Ge  Ge8  1  -0.0  0.85  0.24  1.0
  Ge  Ge9  1  -0.0  0.85  0.67  1.0
  Ge  Ge10  1  0.33  0.92  0.15  1.0
  Ge  Ge11  1  0.33  0.92  0.58  1.0

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