data_[Ca3Al9As12O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [R32]
_cell_length_a [10.4306]
_cell_length_b [10.4306]
_cell_length_c [7.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CaAl3(AsO3)4]
_chemical_formula_sum '[Ca3 Al9 As12 O36]'
_cell_volume [708.4666]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Al  Al1  9  0.0000  0.5802  0.0000  1
  As  As2  9  0.0000  0.4005  0.5000  1
  As  As3  3  0.0000  0.0000  0.5000  1
  O  O4  18  0.0589  0.1953  0.2196  1
  O  O5  9  0.0000  0.5702  0.5000  1
  O  O6  9  0.0000  0.8073  0.5000  1
]