data_Ta2TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   35.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiB
_chemical_formula_sum   'Ta2 Ti1 B1'
_cell_volume   60.39
_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  Ta1  1  0.62  0.0  0.13  1.0
  Ta  Ta2  1  0.0  0.0  0.72  1.0
  Ti  Ti3  1  0.62  0.0  0.74  1.0
  B  B0  1  0.0  0.0  0.06  1.0

data_Ta2TiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.45
_cell_length_c   5.68
_cell_angle_alpha   107.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiB
_chemical_formula_sum   'Ta2 Ti1 B1'
_cell_volume   60.39
_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  0.72  0.72  1.0
  Ta  Ta1  1  0.38  0.13  0.13  1.0
  Ti  Ti2  1  0.38  0.74  0.74  1.0
  B  B3  1  0.0  0.06  0.06  1.0

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