data_LiCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   3.45
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2B
_chemical_formula_sum   'Li1 Co2 B1'
_cell_volume   36.35
_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
  Co  Co1  1  0.33  0.73  0.0  1.0
  Co  Co2  1  0.0  0.73  0.98  1.0
  B  B0  1  0.33  0.0  0.98  1.0

data_LiCo2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   3.45
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2B
_chemical_formula_sum   'Li1 Co2 B1'
_cell_volume   36.35
_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
  Co  Co1  1  -0.0  0.73  0.98  1.0
  Co  Co2  1  0.33  0.73  0.0  1.0
  B  B3  1  0.33  0.0  0.98  1.0

Li Co Co B
Li Co Co B 0 2 o - - 0 3 o o - 1 2 o o - 1 3 o + - 