data_Ti2TcB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   137.39
_cell_angle_beta   137.39
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcB
_chemical_formula_sum   'Ti2 Tc1 B1'
_cell_volume   53.23
_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  Ti2  1  0.0  0.0  0.2  1.0
  Ti  Ti3  1  0.78  0.0  0.1  1.0
  Tc  Tc1  1  0.0  0.78  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ti2TcB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   4.9
_cell_angle_alpha   111.3
_cell_angle_beta   111.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcB
_chemical_formula_sum   'Ti2 Tc1 B1'
_cell_volume   53.23
_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  0.1  0.32  0.32  1.0
  Ti  Ti1  1  0.2  0.2  0.2  1.0
  Tc  Tc2  1  0.32  0.1  0.32  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Ti Tc B