data_NiW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW3
_chemical_formula_sum   'Ni1 W3'
_cell_volume   59.85
_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
  W  W1  1  0.0  0.0  0.25  1.0
  W  W2  1  0.63  0.0  0.51  1.0
  W  W3  1  0.63  0.0  0.98  1.0

data_NiW3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW3
_chemical_formula_sum   'Ni1 W3'
_cell_volume   59.85
_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
  W  W1  1  0.0  0.0  0.25  1.0
  W  W2  1  0.63  0.0  0.51  1.0
  W  W3  1  0.63  0.0  0.98  1.0

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