data_[Al6As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.0951]
_cell_length_b [3.7500]
_cell_length_c [18.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al3AsSe3]
_chemical_formula_sum '[Al6 As2 Se6]'
_cell_volume [1029.4427]
_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
[
  Al  Al0  2  0.0555  0.5000  0.4889  1
  Al  Al1  2  0.2019  0.0000  0.5082  1
  Al  Al2  2  0.4028  0.5000  0.5075  1
  As  As3  2  0.0572  0.0000  0.5779  1
  Se  Se4  2  0.1984  0.5000  0.4204  1
  Se  Se5  2  0.3295  0.0000  0.5861  1
  Se  Se6  2  0.4279  0.0000  0.4109  1
]