data_Li2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   3.87
_cell_angle_alpha   121.37
_cell_angle_beta   121.37
_cell_angle_gamma   87.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnB
_chemical_formula_sum   'Li2 Zn1 B1'
_cell_volume   40.22
_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  Li1  1  0.0  0.9  0.4  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.9  0.0  0.4  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Li2ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.87
_cell_angle_alpha   119.31
_cell_angle_beta   119.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnB
_chemical_formula_sum   'Li2 Zn1 B1'
_cell_volume   40.22
_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
  Li  Li1  1  0.5  0.9  0.5  1.0
  Zn  Zn2  1  0.6  0.0  0.5  1.0
  B  B3  1  0.2  0.0  0.2  1.0

Li Li Zn B
Li Li Zn B 0 2 - + o 1 3 o o - 