data_In2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   103.86
_cell_angle_beta   103.86
_cell_angle_gamma   121.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Si
_chemical_formula_sum   'In4 Si2'
_cell_volume   140.85
_cell_formula_units_Z   2
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  0.11  0.43  0.81  1.0
  In  In1  1  0.43  0.11  0.0  1.0
  In  In2  1  0.11  0.65  0.0  1.0
  In  In3  1  0.43  0.89  0.81  1.0
  Si  Si4  1  0.0  0.0  0.4  1.0
  Si  Si5  1  0.0  0.0  0.21  1.0

data_In2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   76.14
_cell_angle_beta   60.7
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Si
_chemical_formula_sum   'In4 Si2'
_cell_volume   140.85
_cell_formula_units_Z   2
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  0.08  0.81  0.54  1.0
  In  In1  1  0.11  0.0  0.32  1.0
  In  In2  1  0.62  0.81  0.68  1.0
  In  In3  1  0.65  0.0  0.46  1.0
  Si  Si4  1  0.6  0.4  0.0  1.0
  Si  Si5  1  0.79  0.21  0.0  1.0

In In In In Si Si
In In In In Si Si 0 2 o o + 1 3 o - - 4 5 o o o 