data_[As5Se8]
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 [P2]
_cell_length_a [6.8487]
_cell_length_b [16.8211]
_cell_length_c [12.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [As5Se8]
_chemical_formula_sum '[As5 Se8]'
_cell_volume [1446.5199]
_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
[
  As  As0  2  0.1170  0.5479  0.2469  1
  As  As1  1  0.0000  0.4479  0.5000  1
  As  As2  1  0.0000  0.4552  0.0000  1
  As  As3  1  0.5000  0.5321  0.5000  1
  Se  Se4  2  0.1661  0.4692  0.8310  1
  Se  Se5  2  0.2261  0.5363  0.6208  1
  Se  Se6  2  0.2700  0.5393  0.0959  1
  Se  Se7  2  0.2869  0.4397  0.3775  1
]