data_FeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.32
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGe2
_chemical_formula_sum   'Fe4 Ge8'
_cell_volume   188.15
_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
  Fe  Fe0  1  0.53  0.08  0.61  1.0
  Fe  Fe1  1  0.82  0.24  0.98  1.0
  Fe  Fe2  1  0.88  0.08  0.28  1.0
  Fe  Fe3  1  0.17  0.24  0.65  1.0
  Ge  Ge4  1  0.11  0.08  0.02  1.0
  Ge  Ge5  1  0.25  0.24  0.65  1.0
  Ge  Ge6  1  0.46  0.08  0.61  1.0
  Ge  Ge7  1  0.6  0.24  0.25  1.0
  Ge  Ge8  1  0.89  0.08  0.44  1.0
  Ge  Ge9  1  0.16  0.24  0.81  1.0
  Ge  Ge10  1  0.54  0.08  0.46  1.0
  Ge  Ge11  1  0.81  0.24  0.82  1.0

data_FeGe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.32
_cell_length_b   4.7
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeGe2
_chemical_formula_sum   'Fe4 Ge8'
_cell_volume   188.15
_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
  Fe  Fe0  2  0.42  0.03  0.65  1.0
  Fe  Fe1  2  0.42  0.68  0.98  1.0
  Ge  Ge2  2  0.42  0.04  0.81  1.0
  Ge  Ge3  2  0.42  0.25  0.39  1.0
  Ge  Ge4  2  0.42  0.61  0.98  1.0
  Ge  Ge5  2  0.42  0.69  0.82  1.0

Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge Ge Ge
Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge Ge Ge 0 6 o o o 0 10 o o o 1 11 o o o 1 4 + o + 2 7 o o o 2 8 o o o 3 5 o o o 3 9 o o o 5 9 o o o 6 10 o o o 8 10 o o o 9 11 - o o 