data_[As8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4140]
_cell_length_b [3.7803]
_cell_length_c [9.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As2Se3]
_chemical_formula_sum '[As8 Se12]'
_cell_volume [524.8945]
_cell_formula_units_Z [4]
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
[
  As  As0  4  0.1273  0.5000  0.4378  1.0
  As  As1  4  0.2064  0.0000  0.1389  1.0
  Se  Se2  4  0.0477  0.0000  0.2946  1.0
  Se  Se3  4  0.1355  0.5000  0.9726  1.0
  Se  Se4  4  0.2237  0.0000  0.6660  1.0
]