data_In4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4Se3
_chemical_formula_sum   'In4 Se3'
_cell_volume   186.72
_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  In0  1  0.0  0.0  0.63  1.0
  In  In1  1  0.0  0.0  0.58  1.0
  In  In2  1  0.0  0.4  0.0  1.0
  In  In3  1  0.95  0.7  0.0  1.0
  Se  Se4  1  0.47  0.55  0.1  1.0
  Se  Se5  1  0.95  0.0  0.1  1.0
  Se  Se6  1  0.53  0.55  0.1  1.0

data_In4Se3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4Se3
_chemical_formula_sum   'In4 Se3'
_cell_volume   186.72
_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  In0  1  0.0  0.0  0.58  1.0
  In  In1  1  0.0  0.0  0.63  1.0
  In  In2  1  0.0  0.4  -0.0  1.0
  In  In3  1  0.95  0.7  -0.0  1.0
  Se  Se4  1  0.47  0.55  0.1  1.0
  Se  Se5  1  0.53  0.55  0.1  1.0
  Se  Se6  1  0.95  0.0  0.1  1.0

In In In In Se Se Se
In In In In Se Se Se 0 1 o o o 2 3 - o o 2 5 - o o 3 6 o o o 3 5 o + o 4 6 o o o 