data_As2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   128.86
_cell_angle_beta   128.86
_cell_angle_gamma   75.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2WBr
_chemical_formula_sum   'As2 W1 Br1'
_cell_volume   71.47
_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  0.14  0.96  1.0
  As  As1  1  0.14  0.0  0.96  1.0
  W  W3  1  0.0  0.0  0.92  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_As2WBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   127.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2WBr
_chemical_formula_sum   'As4 W2 Br2'
_cell_volume   142.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.11  0.07  0.18  1.0
  W  W1  2  0.08  0.0  0.08  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

As As W Br