data_CoB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   3.89
_cell_angle_alpha   141.67
_cell_angle_beta   66.83
_cell_angle_gamma   127.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoB3
_chemical_formula_sum   'Co1 B3'
_cell_volume   28.52
_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
  Co  Co3  1  0.28  0.0  0.03  1.0
  B  B0  1  0.0  0.5  0.79  1.0
  B  B1  1  0.28  0.74  0.07  1.0
  B  B2  1  0.0  0.0  0.83  1.0

data_CoB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.44
_cell_length_c   3.89
_cell_angle_alpha   116.24
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoB3
_chemical_formula_sum   'Co1 B3'
_cell_volume   28.52
_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
  Co  Co0  1  0.72  0.97  0.69  1.0
  B  B1  1  -0.0  0.17  0.17  1.0
  B  B2  1  0.47  0.67  0.39  1.0
  B  B3  1  0.5  0.71  0.71  1.0

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