data_NiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05
_cell_length_b   11.05
_cell_length_c   11.05
_cell_angle_alpha   165.76
_cell_angle_beta   165.76
_cell_angle_gamma   20.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2
_chemical_formula_sum   'Ni2 W4'
_cell_volume   81.55
_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  0.37  0.44  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.37  0.0  0.04  1.0
  W  W3  1  0.0  0.0  0.27  1.0
  W  W4  1  0.37  0.0  0.83  1.0
  W  W5  1  0.0  0.0  0.48  1.0

data_NiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   11.05
_cell_angle_alpha   97.12
_cell_angle_beta   97.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2
_chemical_formula_sum   'Ni2 W4'
_cell_volume   81.55
_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  0.93  0.37  0.93  1.0
  W  W2  1  0.17  0.0  0.54  1.0
  W  W3  1  0.52  0.0  0.52  1.0
  W  W4  1  0.73  0.0  0.73  1.0
  W  W5  1  0.96  0.0  0.33  1.0

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