data_NiGeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   133.18
_cell_angle_beta   133.18
_cell_angle_gamma   68.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeW2
_chemical_formula_sum   'Ni1 Ge1 W2'
_cell_volume   58.21
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.91  0.99  1.0
  W  W2  1  0.91  0.0  0.99  1.0
  W  W3  1  0.0  0.0  0.98  1.0

data_NiGeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   4.81
_cell_angle_alpha   113.41
_cell_angle_beta   113.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeW2
_chemical_formula_sum   'Ni1 Ge1 W2'
_cell_volume   58.21
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.08  0.99  0.08  1.0
  W  W2  1  0.98  0.98  0.98  1.0
  W  W3  1  0.99  0.08  0.08  1.0

Ni Ge W W
Ni Ge W W 0 3 o o - 0 1 o - - 0 2 - o - 1 3 o + o 1 2 - + o 2 3 + o o 