data_[Al4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8763]
_cell_length_b [3.4857]
_cell_length_c [3.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlSeO]
_chemical_formula_sum '[Al4 Se4 O4]'
_cell_volume [184.3773]
_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
[
  Al  Al0  4  0.1932  0.5000  0.1902  1
  Se  Se1  4  0.0696  0.0000  0.2247  1
  O  O2  4  0.2272  0.5000  0.7299  1
]