data_TaTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   2.8
_cell_angle_alpha   98.71
_cell_angle_beta   98.71
_cell_angle_gamma   97.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiB2
_chemical_formula_sum   'Ta1 Ti1 B2'
_cell_volume   46.6
_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
  Ta  Ta2  1  0.74  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.05  0.56  0.36  1.0
  B  B1  1  0.05  0.44  0.36  1.0

data_TaTiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.15
_cell_length_c   4.15
_cell_angle_alpha   97.23
_cell_angle_beta   98.71
_cell_angle_gamma   98.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiB2
_chemical_formula_sum   'Ta1 Ti1 B2'
_cell_volume   46.6
_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
  Ta  Ta0  1  -0.0  0.74  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.36  0.05  0.44  1.0
  B  B3  1  0.36  0.05  0.56  1.0

Ta Ti B B