data_Fe5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   95.8
_cell_angle_beta   95.8
_cell_angle_gamma   142.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Ge4
_chemical_formula_sum   'Fe5 Ge4'
_cell_volume   114.95
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.63  0.63  0.0  1.0
  Fe  Fe2  1  0.3  0.3  0.86  1.0
  Fe  Fe3  1  0.7  0.3  0.86  1.0
  Fe  Fe4  1  0.3  0.7  0.86  1.0
  Ge  Ge5  1  0.0  0.31  0.0  1.0
  Ge  Ge6  1  0.0  0.55  0.0  1.0
  Ge  Ge7  1  0.31  0.0  0.0  1.0
  Ge  Ge8  1  0.55  0.0  0.0  1.0

data_Fe5Ge4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.72
_cell_length_b   11.11
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe5Ge4
_chemical_formula_sum   'Fe10 Ge8'
_cell_volume   229.9
_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
  Fe  Fe0  4  0.0  0.3  0.14  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.2  0.5  0.14  1.0
  Fe  Fe3  2  0.37  0.0  0.0  1.0
  Ge  Ge4  4  0.23  0.23  0.0  1.0
  Ge  Ge5  4  0.35  0.35  0.0  1.0

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