data_LiCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   138.4
_cell_angle_beta   130.3
_cell_angle_gamma   66.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoB2
_chemical_formula_sum   'Li1 Co1 B2'
_cell_volume   31.46
_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  0.73  1.0
  Co  Co2  1  0.0  0.67  0.19  1.0
  B  B0  1  0.0  0.67  0.4  1.0
  B  B1  1  0.0  0.0  0.65  1.0

data_LiCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.35
_cell_length_c   3.98
_cell_angle_alpha   114.85
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoB2
_chemical_formula_sum   'Li1 Co1 B2'
_cell_volume   31.46
_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  0.73  0.73  1.0
  Co  Co1  1  0.33  0.52  0.52  1.0
  B  B2  1  0.0  0.65  0.65  1.0
  B  B3  1  0.33  0.72  0.72  1.0

Li Co B B