data_LiBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.05
_cell_angle_alpha   103.23
_cell_angle_beta   103.23
_cell_angle_gamma   30.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeB2
_chemical_formula_sum   'Li1 Be1 B2'
_cell_volume   33.1
_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  Li3  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.91  0.0  0.45  1.0
  B  B0  1  0.97  0.0  0.65  1.0
  B  B1  1  0.85  0.0  0.26  1.0

data_LiBeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   1.92
_cell_length_b   3.64
_cell_length_c   5.05
_cell_angle_alpha   103.23
_cell_angle_beta   90.0
_cell_angle_gamma   105.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeB2
_chemical_formula_sum   'Li1 Be1 B2'
_cell_volume   33.1
_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
  Be  Be1  1  0.0  0.09  0.55  1.0
  B  B2  1  0.0  0.03  0.35  1.0
  B  B3  1  0.0  0.15  0.74  1.0

Li Be B B