data_As2WCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.69
_cell_angle_alpha   104.24
_cell_angle_beta   104.24
_cell_angle_gamma   40.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WCl
_chemical_formula_sum   'As2 W1 Cl1'
_cell_volume   97.9
_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
  As  As0  1  0.87  0.0  0.77  1.0
  As  As1  1  0.79  0.0  0.06  1.0
  W  W3  1  0.43  0.0  0.57  1.0
  Cl  Cl2  1  0.32  0.0  0.76  1.0

data_As2WCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.85
_cell_length_c   6.69
_cell_angle_alpha   104.24
_cell_angle_beta   90.0
_cell_angle_gamma   110.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WCl
_chemical_formula_sum   'As2 W1 Cl1'
_cell_volume   97.9
_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
  As  As0  1  0.0  0.13  0.23  1.0
  As  As1  1  0.0  0.21  0.94  1.0
  W  W2  1  0.0  0.57  0.43  1.0
  Cl  Cl3  1  0.0  0.68  0.24  1.0

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