data_TiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   139.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2
_chemical_formula_sum   'Ti2 B4'
_cell_volume   57.14
_cell_formula_units_Z   2
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  Ti4  1  0.54  0.19  0.38  1.0
  Ti  Ti5  1  0.54  0.81  0.13  1.0
  B  B0  1  0.54  0.8  0.38  1.0
  B  B1  1  0.54  0.54  0.38  1.0
  B  B2  1  0.54  0.46  0.13  1.0
  B  B3  1  0.54  0.2  0.13  1.0

data_TiB2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.07
_cell_length_b   4.4
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.42
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiB2
_chemical_formula_sum   'Ti2 B4'
_cell_volume   57.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.69  0.87  1.0
  B  B1  2  0.2  0.7  0.13  1.0
  B  B2  2  0.46  0.96  0.13  1.0

Ti Ti B B B B