data_[Li6Zr6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1788]
_cell_length_b [3.1788]
_cell_length_c [34.4434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiZrB]
_chemical_formula_sum '[Li6 Zr6 B6]'
_cell_volume [301.4108]
_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
[
  Li  Li0  3  0.0000  0.0000  0.2970  1
  Li  Li1  3  0.0000  0.0000  0.5533  1
  Zr  Zr2  3  0.0000  0.0000  0.0422  1
  Zr  Zr3  3  0.0000  0.0000  0.1415  1
  B  B4  3  0.0000  0.0000  0.4252  1
  B  B5  3  0.0000  0.0000  0.7585  1
]