data_LiZrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   133.35
_cell_angle_beta   133.35
_cell_angle_gamma   68.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrB2
_chemical_formula_sum   'Li1 Zr1 B2'
_cell_volume   46.52
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.77  0.0  0.85  1.0
  B  B0  1  0.0  0.0  0.71  1.0
  B  B1  1  0.0  0.77  0.85  1.0

data_LiZrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.47
_cell_angle_alpha   113.33
_cell_angle_beta   113.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrB2
_chemical_formula_sum   'Li1 Zr1 B2'
_cell_volume   46.52
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.15  0.0  0.92  1.0
  B  B2  1  0.29  0.0  0.29  1.0
  B  B3  1  0.92  0.77  0.92  1.0

Li Zr B B