data_LiCuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   151.45
_cell_angle_beta   139.03
_cell_angle_gamma   50.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuB
_chemical_formula_sum   'Li1 Cu1 B1'
_cell_volume   33.84
_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  0.86  1.0
  Cu  Cu1  1  0.0  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.52  1.0

data_LiCuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.35
_cell_length_b   3.34
_cell_length_c   4.77
_cell_angle_alpha   110.49
_cell_angle_beta   104.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuB
_chemical_formula_sum   'Li1 Cu1 B1'
_cell_volume   33.84
_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  0.86  0.86  1.0
  Cu  Cu1  1  0.0  0.24  0.24  1.0
  B  B2  1  0.0  0.52  0.52  1.0

Li Cu B