data_In5Se5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37
_cell_length_b   4.17
_cell_length_c   15.64
_cell_angle_alpha   90.0
_cell_angle_beta   92.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In5Se5Cl
_chemical_formula_sum   'In10 Se10 Cl2'
_cell_volume   609.96
_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  In2  1  0.44  0.13  0.8  1.0
  In  In3  1  0.49  0.04  0.03  1.0
  In  In4  1  0.21  0.04  0.37  1.0
  In  In5  1  0.53  0.04  0.24  1.0
  In  In6  1  0.74  0.13  0.78  1.0
  In  In7  1  0.81  0.04  0.85  1.0
  In  In8  1  0.02  0.13  0.38  1.0
  In  In9  1  0.34  0.13  0.25  1.0
  In  In10  1  0.06  0.13  0.59  1.0
  In  In11  1  0.11  0.04  0.82  1.0
  Se  Se12  1  0.8  0.04  0.42  1.0
  Se  Se13  1  0.12  0.13  0.87  1.0
  Se  Se14  1  0.05  0.13  0.33  1.0
  Se  Se15  1  0.33  0.04  0.03  1.0
  Se  Se16  1  0.39  0.13  0.61  1.0
  Se  Se17  1  0.16  0.04  0.01  1.0
  Se  Se18  1  0.23  0.13  0.59  1.0
  Se  Se19  1  0.5  0.04  0.29  1.0
  Se  Se20  1  0.43  0.04  0.76  1.0
  Se  Se21  1  0.75  0.13  0.2  1.0
  Cl  Cl0  1  0.35  0.04  0.84  1.0
  Cl  Cl1  1  0.21  0.13  0.78  1.0

data_In5Se5Cl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.17
_cell_length_b   9.37
_cell_length_c   15.64
_cell_angle_alpha   92.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   In5Se5Cl
_chemical_formula_sum   'In10 Se10 Cl2'
_cell_volume   609.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.46  0.04  0.04  1.0
  In  In1  2  0.46  0.34  0.01  1.0
  In  In2  2  0.46  0.44  0.56  1.0
  In  In3  2  0.46  0.72  0.22  1.0
  In  In4  2  0.46  0.76  0.43  1.0
  Se  Se5  2  0.46  0.03  0.61  1.0
  Se  Se6  2  0.46  0.38  0.2  1.0
  Se  Se7  2  0.46  0.55  0.22  1.0
  Se  Se8  2  0.46  0.66  0.95  1.0
  Se  Se9  2  0.46  0.72  0.48  1.0
  Cl  Cl10  2  0.46  0.57  0.03  1.0

In In In In In In In In In In Se Se Se Se Se Se Se Se Se Se Cl Cl
In In In In In In In In In In Se Se Se Se Se Se Se Se Se Se Cl Cl 0 18 o o o 0 20 o o o 1 13 o o o 2 12 o o o 2 6 o o o 3 17 o o o 3 7 o o o 3 19 o o o 4 5 o o o 6 12 o o o 6 10 - o o 7 17 o o o 8 16 o o o 9 11 o o o 9 21 o o o 13 15 o o o 14 16 o o o 