data_[Ba4Ta2As2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3739]
_cell_length_b [5.8825]
_cell_length_c [6.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2TaAsO6]
_chemical_formula_sum '[Ba4 Ta2 As2 O12]'
_cell_volume [321.0761]
_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  2  0.2635  0.0000  0.7692  1.0
  Ba  Ba1  2  0.2664  0.5000  0.2739  1.0
  Ta  Ta2  2  0.0106  0.5000  0.5250  1.0
  As  As3  2  0.0363  0.0000  0.0850  1.0
  O  O4  4  0.0317  0.2502  0.2804  1.0
  O  O5  4  0.4506  0.2345  0.6587  1.0
  O  O6  2  0.2158  0.5000  0.7713  1.0
  O  O7  2  0.2384  0.0000  0.1950  1.0
]