data_In5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In5Se
_chemical_formula_sum   'In5 Se1'
_cell_volume   160.65
_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  0.48  0.33  0.33  1.0
  In  In1  1  0.48  0.74  0.0  1.0
  In  In2  1  0.48  0.0  0.33  1.0
  In  In3  1  0.48  0.26  0.0  1.0
  In  In4  1  0.48  0.67  0.33  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_In5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.96
_cell_length_c   7.38
_cell_angle_alpha   109.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In5Se
_chemical_formula_sum   'In5 Se1'
_cell_volume   160.65
_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  0.0  0.26  0.74  1.0
  In  In1  1  0.0  0.74  0.22  1.0
  In  In2  1  0.33  0.0  0.48  1.0
  In  In3  1  0.33  0.33  0.82  1.0
  In  In4  1  0.33  0.67  0.15  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

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