data_LiCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   147.64
_cell_angle_beta   132.63
_cell_angle_gamma   58.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2B
_chemical_formula_sum   'Li1 Cu2 B1'
_cell_volume   40.63
_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  0.82  1.0
  Cu  Cu1  1  0.0  0.0  0.33  1.0
  Cu  Cu2  1  0.0  0.89  0.16  1.0
  B  B0  1  0.31  0.0  0.89  1.0

data_LiCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   3.78
_cell_length_c   4.7
_cell_angle_alpha   113.69
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2B
_chemical_formula_sum   'Li1 Cu2 B1'
_cell_volume   40.63
_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  0.18  0.18  0.18  1.0
  Cu  Cu1  1  0.67  0.67  0.67  1.0
  Cu  Cu2  1  0.84  0.73  0.73  1.0
  B  B3  1  0.42  0.11  0.42  1.0

Li Cu Cu B