data_NiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.19
_cell_length_b   11.19
_cell_length_c   11.19
_cell_angle_alpha   165.08
_cell_angle_beta   165.08
_cell_angle_gamma   21.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe2
_chemical_formula_sum   'Ni2 Ge4'
_cell_volume   92.96
_cell_formula_units_Z   2
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
  Ni  Ni4  1  0.0  0.45  0.5  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.45  0.0  0.02  1.0
  Ge  Ge1  1  0.0  0.0  0.48  1.0
  Ge  Ge2  1  0.45  0.0  0.98  1.0
  Ge  Ge3  1  0.0  0.0  0.53  1.0

data_NiGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   11.19
_cell_angle_alpha   97.46
_cell_angle_beta   97.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe2
_chemical_formula_sum   'Ni2 Ge4'
_cell_volume   92.96
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.95  0.45  0.95  1.0
  Ge  Ge2  1  0.02  0.0  0.47  1.0
  Ge  Ge3  1  0.47  0.0  0.47  1.0
  Ge  Ge4  1  0.52  0.0  0.52  1.0
  Ge  Ge5  1  0.98  0.0  0.43  1.0

Ni Ni Ge Ge Ge Ge
Ni Ni Ge Ge Ge Ge 0 1 o + + 0 1 o o o 2 4 o o - 3 5 o o o 