data_[Na1Zr1B1]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9058]
_cell_length_b [3.9058]
_cell_length_c [5.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NaZrB]
_chemical_formula_sum '[Na1 Zr1 B1]'
_cell_volume [67.4644]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.5000  1
  Zr  Zr1  1  0.3333  0.6667  0.0000  1
  B  B2  1  0.0000  0.0000  0.0000  1
]