data_[Al3As3O12]
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 [P3_121]
_cell_length_a [5.1399]
_cell_length_b [5.1399]
_cell_length_c [11.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [AlAsO4]
_chemical_formula_sum '[Al3 As3 O12]'
_cell_volume [262.2540]
_cell_formula_units_Z [3]
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  3  0.0000  0.5384  0.6667  1.0
  As  As1  3  0.0000  0.5398  0.1667  1.0
  O  O2  6  0.1156  0.4066  0.0533  1.0
  O  O3  6  0.1234  0.4055  0.5488  1.0
]