data_[Ba3Na21Sr36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Sr  0.9500  2.0000  1.3200
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.8433]
_cell_length_b [16.8433]
_cell_length_c [12.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaNa7Sr12]
_chemical_formula_sum '[Ba3 Na21 Sr36]'
_cell_volume [2981.5482]
_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  3  0.0000  0.0000  0.0000  1
  Na  Na1  18  0.0769  0.4932  0.5980  1
  Na  Na2  3  0.0000  0.0000  0.5000  1
  Sr  Sr3  18  0.0387  0.2617  0.5627  1
  Sr  Sr4  18  0.0423  0.1763  0.2472  1
]