data_[In6Se6O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.0025]
_cell_length_b [3.8871]
_cell_length_c [18.6075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In3Se3O]
_chemical_formula_sum '[In6 Se6 O2]'
_cell_volume [1302.0970]
_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  2  0.0365  0.5000  0.5553  1
  In  In1  2  0.2303  0.0000  0.5034  1
  In  In2  2  0.3762  0.5000  0.4734  1
  Se  Se3  2  0.0187  0.0000  0.4530  1
  Se  Se4  2  0.1803  0.5000  0.5943  1
  Se  Se5  2  0.2515  0.5000  0.4004  1
  O  O6  2  0.3511  0.0000  0.5202  1
]