data_[Ba6Sb2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4252]
_cell_length_b [22.2770]
_cell_length_c [10.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3SbAs3]
_chemical_formula_sum '[Ba6 Sb2 As6]'
_cell_volume [1174.7537]
_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  0.3194  0.0252  0.3123  1
  Ba  Ba1  2  0.7548  0.1633  0.3750  1
  Ba  Ba2  2  0.8972  0.1155  0.8349  1
  Sb  Sb3  2  0.6894  0.0700  0.0957  1
  As  As4  2  0.0528  0.1570  0.1583  1
  As  As5  2  0.2526  0.1071  0.6295  1
  As  As6  2  0.9430  0.0247  0.5037  1
]