data_Si2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   26.53
_cell_angle_beta   26.53
_cell_angle_gamma   26.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2AsBr
_chemical_formula_sum   'Si2 As1 Br1'
_cell_volume   93.43
_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  Si2  1  0.0  0.0  0.04  1.0
  Si  Si3  1  0.0  0.0  0.02  1.0
  As  As0  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.0  0.0  0.92  1.0

data_Si2AsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   3.72
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2AsBr
_chemical_formula_sum   'Si4 As2 Br2'
_cell_volume   186.87
_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  0.96  1.0
  Si  Si1  2  0.0  0.0  0.98  1.0
  As  As2  2  0.0  0.0  0.4  1.0
  Br  Br3  2  0.0  0.0  0.08  1.0

Si Si As Br