data_NbWCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   146.52
_cell_angle_beta   127.19
_cell_angle_gamma   63.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbWCl
_chemical_formula_sum   'Nb1 W1 Cl1'
_cell_volume   51.08
_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  0.0  0.0  0.56  1.0
  W  W2  1  0.0  0.0  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.01  1.0

data_NbWCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.36
_cell_length_c   4.9
_cell_angle_alpha   116.4
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbWCl
_chemical_formula_sum   'Nb1 W1 Cl1'
_cell_volume   51.08
_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  0.44  0.44  0.44  1.0
  W  W1  1  0.26  0.26  0.26  1.0
  Cl  Cl2  1  0.99  0.99  0.99  1.0

Nb W Cl
Nb W Cl 0 1 o o o 1 2 o o + 