data_[Na6Zr6Sb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7184]
_cell_length_b [4.7184]
_cell_length_c [25.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaZrSb]
_chemical_formula_sum '[Na6 Zr6 Sb6]'
_cell_volume [493.9692]
_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  6  0.0000  0.0000  0.1357  1
  Zr  Zr1  6  0.0000  0.0000  0.2966  1
  Sb  Sb2  6  0.0000  0.0000  0.4132  1
]