data_LiCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   20.88
_cell_angle_beta   20.88
_cell_angle_gamma   20.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoB2
_chemical_formula_sum   'Li1 Co1 B2'
_cell_volume   36.23
_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  Co2  1  0.0  0.0  0.09  1.0
  B  B0  1  0.0  0.0  0.84  1.0
  B  B1  1  0.0  0.0  0.35  1.0

data_LiCoB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   2.49
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCoB2
_chemical_formula_sum   'Li2 Co2 B4'
_cell_volume   72.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.91  1.0
  B  B2  2  0.0  0.0  0.16  1.0
  B  B3  2  0.0  0.0  0.65  1.0

Li Co B B