data_CrW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrW2Cl
_chemical_formula_sum   'Cr1 W2 Cl1'
_cell_volume   62.15
_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
  Cr  Cr1  1  0.56  0.0  0.12  1.0
  W  W2  1  0.0  0.0  0.13  1.0
  W  W3  1  0.56  0.0  0.47  1.0
  Cl  Cl0  1  0.0  0.0  0.05  1.0

data_CrW2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrW2Cl
_chemical_formula_sum   'Cr1 W2 Cl1'
_cell_volume   62.15
_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
  Cr  Cr0  1  0.56  0.0  0.12  1.0
  W  W1  1  0.0  0.0  0.13  1.0
  W  W2  1  0.56  0.0  0.47  1.0
  Cl  Cl3  1  0.0  0.0  0.05  1.0

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