data_In2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiBr
_chemical_formula_sum   'In2 Si1 Br1'
_cell_volume   107.72
_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
  In  In1  1  0.0  0.0  0.94  1.0
  In  In2  1  0.72  0.72  0.57  1.0
  Si  Si3  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.72  0.72  0.05  1.0

data_In2SiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2SiBr
_chemical_formula_sum   'In4 Si2 Br2'
_cell_volume   215.44
_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
  In  In0  2  0.0  0.0  0.94  1.0
  In  In1  2  0.22  0.5  0.57  1.0
  Si  Si2  2  0.0  0.0  0.21  1.0
  Br  Br3  2  0.22  0.5  0.05  1.0

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