data_TiCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   3.77
_cell_angle_alpha   123.65
_cell_angle_beta   108.86
_cell_angle_gamma   97.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoB2
_chemical_formula_sum   'Ti1 Co1 B2'
_cell_volume   39.14
_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  0.0  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0
  B  B0  1  0.0  0.2  0.91  1.0
  B  B1  1  0.78  0.0  0.59  1.0

data_TiCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.77
_cell_length_c   3.77
_cell_angle_alpha   71.14
_cell_angle_beta   61.82
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoB2
_chemical_formula_sum   'Ti1 Co1 B2'
_cell_volume   39.14
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  -0.0  0.0  0.5  1.0
  B  B2  1  -0.0  0.22  0.59  1.0
  B  B3  1  0.2  0.0  0.71  1.0

Ti Co B B