data_SiW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW2Br
_chemical_formula_sum   'Si1 W2 Br1'
_cell_volume   61.53
_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
  Si  Si1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.24  0.54  1.0
  W  W3  1  0.24  0.0  0.54  1.0
  Br  Br0  1  0.24  0.24  0.0  1.0

data_SiW2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiW2Br
_chemical_formula_sum   'Si2 W4 Br2'
_cell_volume   123.06
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  W  W1  4  0.12  0.12  0.54  1.0
  Br  Br2  2  0.24  0.0  0.0  1.0

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