data_LiYB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.02
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYB2
_chemical_formula_sum   'Li1 Y1 B2'
_cell_volume   65.53
_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  0.88  1.0
  Y  Y3  1  0.63  0.01  0.34  1.0
  B  B0  1  0.0  0.0  0.47  1.0
  B  B1  1  0.63  0.01  0.82  1.0

data_LiYB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.26
_cell_length_b   4.02
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiYB2
_chemical_formula_sum   'Li1 Y1 B2'
_cell_volume   65.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.88  1.0
  Y  Y1  1  0.63  0.0  0.34  1.0
  B  B2  1  0.0  0.0  0.47  1.0
  B  B3  1  0.63  0.0  0.82  1.0

Li Y B B