data_In2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   140.33
_cell_angle_beta   140.33
_cell_angle_gamma   57.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiBr
_chemical_formula_sum   'In2 Si1 Br1'
_cell_volume   106.75
_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  0.63  1.0
  In  In2  1  0.0  0.18  0.82  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.18  0.0  0.82  1.0

data_In2SiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.42
_cell_angle_alpha   109.83
_cell_angle_beta   109.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiBr
_chemical_formula_sum   'In2 Si1 Br1'
_cell_volume   106.75
_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  In0  1  0.63  0.63  0.63  1.0
  In  In1  1  0.64  0.82  0.64  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.82  0.64  0.64  1.0

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