data_[Ba3Na6Ca3Br18]
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
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.6839]
_cell_length_b [7.6839]
_cell_length_c [20.7003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaNa2CaBr6]
_chemical_formula_sum '[Ba3 Na6 Ca3 Br18]'
_cell_volume [1058.4428]
_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  0.8114  1.0
  Na  Na1  3  0.0000  0.0000  0.0110  1.0
  Na  Na2  3  0.0000  0.0000  0.5187  1.0
  Ca  Ca3  3  0.0000  0.0000  0.3206  1.0
  Br  Br4  9  0.0072  0.3217  0.9191  1.0
  Br  Br5  9  0.0597  0.6992  0.0807  1.0
]