data_Li2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.65
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   54.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuB
_chemical_formula_sum   'Li2 Cu1 B1'
_cell_volume   47.31
_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  0.58  0.0  0.0  1.0
  Li  Li3  1  0.54  0.0  0.24  1.0
  Cu  Cu1  1  0.13  0.0  0.67  1.0
  B  B0  1  0.29  0.0  0.66  1.0

data_Li2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.7
_cell_length_c   4.65
_cell_angle_alpha   111.78
_cell_angle_beta   90.0
_cell_angle_gamma   117.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuB
_chemical_formula_sum   'Li2 Cu1 B1'
_cell_volume   47.31
_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  0.42  1.0  1.0
  Li  Li1  1  0.0  0.46  0.76  1.0
  Cu  Cu2  1  0.0  0.87  0.33  1.0
  B  B3  1  0.0  0.71  0.34  1.0

Li Li Cu B
Li Li Cu B 0 1 o o o 2 3 o o o 