data_SiNi6Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi6Ge
_chemical_formula_sum   'Si1 Ni6 Ge1'
_cell_volume   88.44
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.77  0.77  0.52  1.0
  Ni  Ni2  1  0.77  0.77  0.0  1.0
  Ni  Ni3  1  0.77  0.0  0.34  1.0
  Ni  Ni4  1  0.77  0.0  0.71  1.0
  Ni  Ni5  1  0.0  0.77  0.34  1.0
  Ni  Ni6  1  0.0  0.77  0.71  1.0
  Ge  Ge7  1  0.0  0.0  0.52  1.0

data_SiNi6Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiNi6Ge
_chemical_formula_sum   'Si2 Ni12 Ge2'
_cell_volume   176.88
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.39  0.39  0.34  1.0
  Ni  Ni2  4  0.39  0.39  0.71  1.0
  Ni  Ni3  2  0.27  0.5  0.0  1.0
  Ni  Ni4  2  0.27  0.5  0.52  1.0
  Ge  Ge5  2  0.0  0.0  0.52  1.0

Si Ni Ni Ni Ni Ni Ni Ge
Si Ni Ni Ni Ni Ni Ni Ge 0 2 - - o 1 7 + + o 3 5 + - o 4 6 + - o 