data_NiWCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiWCl
_chemical_formula_sum   'Ni1 W1 Cl1'
_cell_volume   43.95
_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  0.68  0.07  1.0
  W  W2  1  0.45  0.84  0.99  1.0
  Cl  Cl0  1  0.0  0.0  0.98  1.0

data_NiWCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiWCl
_chemical_formula_sum   'Ni1 W1 Cl1'
_cell_volume   43.95
_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  0.68  0.07  1.0
  W  W1  1  0.45  0.84  0.99  1.0
  Cl  Cl2  1  0.0  0.0  0.98  1.0

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