data_Zr2WCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   5.23
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2WCl
_chemical_formula_sum   'Zr2 W1 Cl1'
_cell_volume   80.87
_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
  Zr  Zr2  1  0.12  0.0  0.49  1.0
  Zr  Zr3  1  0.32  0.62  0.05  1.0
  W  W1  1  0.23  0.62  0.7  1.0
  Cl  Cl0  1  0.47  0.0  0.24  1.0

data_Zr2WCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.09
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2WCl
_chemical_formula_sum   'Zr2 W1 Cl1'
_cell_volume   80.87
_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
  Zr  Zr0  1  0.68  0.95  0.38  1.0
  Zr  Zr1  1  0.88  0.51  0.0  1.0
  W  W2  1  0.77  0.3  0.38  1.0
  Cl  Cl3  1  0.53  0.76  0.0  1.0

Zr Zr W Cl
Zr Zr W Cl 0 3 - o o 0 3 o o o 1 2 o o - 1 3 o + o 