data_NiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2
_chemical_formula_sum   'Ni3 W6'
_cell_volume   131.03
_cell_formula_units_Z   3
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  0.0  0.9  0.66  1.0
  Ni  Ni2  1  0.38  0.95  0.66  1.0
  W  W3  1  0.1  0.55  0.66  1.0
  W  W4  1  0.97  0.52  0.0  1.0
  W  W5  1  0.79  0.0  0.66  1.0
  W  W6  1  0.48  0.3  0.66  1.0
  W  W7  1  0.06  0.0  0.0  1.0
  W  W8  1  0.34  0.33  0.0  1.0

data_NiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2
_chemical_formula_sum   'Ni3 W6'
_cell_volume   131.03
_cell_formula_units_Z   3
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  0.66  -0.0  0.9  1.0
  Ni  Ni2  1  0.66  0.38  0.95  1.0
  W  W3  1  -0.0  0.34  0.33  1.0
  W  W4  1  -0.0  0.97  0.52  1.0
  W  W5  1  -0.0  0.06  0.0  1.0
  W  W6  1  0.66  0.1  0.55  1.0
  W  W7  1  0.66  0.48  0.3  1.0
  W  W8  1  0.66  0.79  0.0  1.0

Ni Ni Ni W W W W W W
Ni Ni Ni W W W W W W 0 7 o o o 0 1 o - - 0 5 - o - 1 7 o + + 1 2 o o o 1 5 - + o 2 3 o o o 2 7 o + + 2 6 o + o 2 5 o + o 3 4 - o + 5 7 + o + 6 8 o o + 