data_[Ba6B2As2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5964]
_cell_length_b [5.5964]
_cell_length_c [14.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3BAsO3]
_chemical_formula_sum '[Ba6 B2 As2 O6]'
_cell_volume [380.6110]
_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
[
  Ba  Ba0  4  0.3333  0.6667  0.6015  1.0
  Ba  Ba1  2  0.0000  0.0000  0.2500  1.0
  B  B2  2  0.3333  0.6667  0.2500  1.0
  As  As3  2  0.0000  0.0000  0.0000  1.0
  O  O4  6  0.0446  0.5223  0.2500  1.0
]