data_[Ba6Ag3B6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8897]
_cell_length_b [6.8897]
_cell_length_c [22.2858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ag(BSe3)2]
_chemical_formula_sum '[Ba6 Ag3 B6 Se18]'
_cell_volume [916.1316]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.2208  1
  Ag  Ag1  3  0.0000  0.0000  0.0000  1
  B  B2  6  0.0000  0.0000  0.4193  1
  Se  Se3  18  0.0049  0.5024  0.2447  1
]