data_Nb2WCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.61
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2WCl
_chemical_formula_sum   'Nb2 W1 Cl1'
_cell_volume   70.18
_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
  Nb  Nb1  1  0.41  0.3  0.35  1.0
  Nb  Nb2  1  0.0  0.0  0.39  1.0
  W  W3  1  0.41  0.3  0.52  1.0
  Cl  Cl0  1  0.0  0.0  0.27  1.0

data_Nb2WCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.61
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2WCl
_chemical_formula_sum   'Nb2 W1 Cl1'
_cell_volume   70.18
_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
  Nb  Nb0  1  0.0  0.0  0.39  1.0
  Nb  Nb1  1  0.41  0.3  0.35  1.0
  W  W2  1  0.41  0.3  0.52  1.0
  Cl  Cl3  1  0.0  0.0  0.27  1.0

Nb Nb W Cl
Nb Nb W Cl 0 2 o o o 1 3 o o o 