data_ScW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScW2Cl
_chemical_formula_sum   'Sc1 W2 Cl1'
_cell_volume   77.14
_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
  Sc  Sc1  1  0.63  0.0  0.37  1.0
  W  W2  1  0.0  0.0  0.06  1.0
  W  W3  1  0.63  0.0  0.62  1.0
  Cl  Cl0  1  0.0  0.0  0.25  1.0

data_ScW2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScW2Cl
_chemical_formula_sum   'Sc1 W2 Cl1'
_cell_volume   77.14
_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
  Sc  Sc0  1  0.63  0.0  0.37  1.0
  W  W1  1  0.0  0.0  0.06  1.0
  W  W2  1  0.63  0.0  0.62  1.0
  Cl  Cl3  1  0.0  0.0  0.25  1.0

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