data_Ca8Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   8.75
_cell_angle_alpha   93.93
_cell_angle_beta   93.93
_cell_angle_gamma   149.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8Ge
_chemical_formula_sum   'Ca8 Ge1'
_cell_volume   326.5
_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  Ca0  1  0.74  0.26  0.29  1.0
  Ca  Ca1  1  0.26  0.74  0.29  1.0
  Ca  Ca2  1  0.96  0.0  0.0  1.0
  Ca  Ca3  1  0.74  0.74  0.29  1.0
  Ca  Ca4  1  0.0  0.96  0.0  1.0
  Ca  Ca5  1  0.23  0.23  0.0  1.0
  Ca  Ca6  1  0.98  0.0  0.0  1.0
  Ca  Ca7  1  0.0  0.98  0.0  1.0
  Ge  Ge8  1  0.0  0.0  0.0  1.0

data_Ca8Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   16.89
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca8Ge
_chemical_formula_sum   'Ca16 Ge2'
_cell_volume   653.0
_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  4  0.0  0.26  0.71  1.0
  Ca  Ca1  4  0.01  0.01  -0.0  1.0
  Ca  Ca2  4  0.02  0.02  -0.0  1.0
  Ca  Ca3  2  0.26  0.0  0.71  1.0
  Ca  Ca4  2  0.27  0.5  0.0  1.0
  Ge  Ge5  2  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ge