data_[C6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.6360]
_cell_length_b [20.2762]
_cell_length_c [3.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CSe]
_chemical_formula_sum '[C6 Se6]'
_cell_volume [226.8455]
_cell_formula_units_Z [6]
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
[
  Se  Se0  4  0.0000  0.3205  0.5000  1
  C  C1  4  0.2500  0.2500  0.0000  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
  C  C3  2  0.0000  0.5000  0.0000  1
]