data_AlW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlW2Br
_chemical_formula_sum   'Al1 W2 Br1'
_cell_volume   68.78
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.51  0.0  0.03  1.0
  W  W3  1  0.51  0.0  0.22  1.0
  Br  Br1  1  0.0  0.0  0.63  1.0

data_AlW2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.89
_cell_length_b   9.25
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   117.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   AlW2Br
_chemical_formula_sum   'Al1 W2 Br1'
_cell_volume   68.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.5  0.78  0.0  1.0
  W  W2  1  0.5  0.97  0.0  1.0
  Br  Br3  1  0.0  0.37  0.0  1.0

Al W W Br
Al W W Br 0 1 - o o 0 1 o o o 0 3 o o - 1 2 o o o 3 3 + + o 3 3 o + o 3 3 + o o 