data_TiCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   146.59
_cell_angle_beta   144.81
_cell_angle_gamma   49.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoB2
_chemical_formula_sum   'Ti1 Co1 B2'
_cell_volume   39.91
_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
  Ti  Ti3  1  0.0  0.0  0.02  1.0
  Co  Co2  1  0.0  0.52  0.11  1.0
  B  B0  1  0.44  0.0  0.51  1.0
  B  B1  1  0.0  0.0  0.48  1.0

data_TiCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.03
_cell_length_c   5.02
_cell_angle_alpha   107.6
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoB2
_chemical_formula_sum   'Ti1 Co1 B2'
_cell_volume   39.91
_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
  Ti  Ti0  1  0.98  0.98  0.98  1.0
  Co  Co1  1  0.89  0.41  0.41  1.0
  B  B2  1  0.52  0.52  0.52  1.0
  B  B3  1  0.93  0.49  0.93  1.0

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