data_[Na18Ni6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7390]
_cell_length_b [11.7390]
_cell_length_c [14.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3NiBr6]
_chemical_formula_sum '[Na18 Ni6 Br36]'
_cell_volume [1714.5347]
_cell_formula_units_Z [6]
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
[
  Na  Na0  18  0.0615  0.5926  0.3698  1.0
  Ni  Ni1  3  -0.0000  0.0000  0.5000  1.0
  Ni  Ni2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0051  0.8267  0.9005  1.0
  Br  Br4  18  0.0569  0.8631  0.4000  1.0
]