data_[As6Se6]
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 [Amm2]
_cell_length_a [3.5005]
_cell_length_b [18.8602]
_cell_length_c [5.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [AsSe]
_chemical_formula_sum '[As6 Se6]'
_cell_volume [355.8788]
_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
[
  As  As0  4  0.5000  0.2363  0.2051  1
  As  As1  2  0.5000  0.0000  0.3978  1
  Se  Se2  4  0.0000  0.1462  0.2460  1
  Se  Se3  2  0.0000  0.0000  0.7019  1
]