data_[Al2As2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1621]
_cell_length_b [8.7334]
_cell_length_c [5.2549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlAsO4]
_chemical_formula_sum '[Al2 As2 O8]'
_cell_volume [206.5457]
_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  0.4317  0.9320  0.6699  1.0
  As  As1  2  0.2410  0.5581  0.6765  1.0
  O  O2  2  0.1232  0.0507  0.5859  1.0
  O  O3  2  0.2706  0.5008  0.9998  1.0
  O  O4  2  0.3556  0.7414  0.7032  1.0
  O  O5  2  0.4554  0.4403  0.5969  1.0
]