data_Zr(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(FeGe)6
_chemical_formula_sum   'Zr1 Fe6 Ge6'
_cell_volume   354.57
_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
  Zr  Zr12  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.54  0.0  0.99  1.0
  Fe  Fe1  1  0.73  0.2  0.99  1.0
  Fe  Fe2  1  0.27  0.2  0.99  1.0
  Fe  Fe3  1  0.54  0.0  0.9  1.0
  Fe  Fe4  1  0.73  0.2  0.9  1.0
  Fe  Fe5  1  0.27  0.2  0.9  1.0
  Ge  Ge6  1  0.54  0.47  0.0  1.0
  Ge  Ge7  1  0.0  0.93  0.0  1.0
  Ge  Ge8  1  0.0  0.0  0.38  1.0
  Ge  Ge9  1  0.54  0.47  0.94  1.0
  Ge  Ge10  1  0.0  0.93  0.94  1.0
  Ge  Ge11  1  0.0  0.0  0.5  1.0

data_Zr(FeGe)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(FeGe)6
_chemical_formula_sum   'Zr1 Fe6 Ge6'
_cell_volume   354.57
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.27  0.2  0.9  1.0
  Fe  Fe2  1  0.27  0.2  0.99  1.0
  Fe  Fe3  1  0.54  0.0  0.9  1.0
  Fe  Fe4  1  0.54  0.0  0.99  1.0
  Fe  Fe5  1  0.73  0.2  0.9  1.0
  Fe  Fe6  1  0.73  0.2  0.99  1.0
  Ge  Ge7  1  0.0  0.0  0.38  1.0
  Ge  Ge8  1  0.0  0.0  0.5  1.0
  Ge  Ge9  1  0.0  0.93  0.0  1.0
  Ge  Ge10  1  0.0  0.93  0.94  1.0
  Ge  Ge11  1  0.54  0.47  0.0  1.0
  Ge  Ge12  1  0.54  0.47  0.94  1.0

Zr Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge
Zr Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge 0 8 o - o 0 3 o o - 0 11 o - - 1 2 o o o 3 11 o - o 3 8 o - + 3 10 o o o 3 6 o o o 3 7 o o + 4 5 o o o 6 11 o - o 6 10 o o o 7 10 o o - 8 11 o o - 9 12 o o o 