data_NiW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   132.38
_cell_angle_beta   132.38
_cell_angle_gamma   69.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2Cl
_chemical_formula_sum   'Ni1 W2 Cl1'
_cell_volume   59.81
_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  0.94  0.0  0.98  1.0
  W  W2  1  0.0  0.0  0.95  1.0
  W  W3  1  0.0  0.94  0.98  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NiW2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.82
_cell_angle_alpha   113.81
_cell_angle_beta   113.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2Cl
_chemical_formula_sum   'Ni1 W2 Cl1'
_cell_volume   59.81
_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  0.02  0.0  0.97  1.0
  W  W1  1  0.05  0.0  0.05  1.0
  W  W2  1  0.97  0.94  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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