data_TiTcB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   2.85
_cell_angle_alpha   101.57
_cell_angle_beta   101.57
_cell_angle_gamma   99.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcB2
_chemical_formula_sum   'Ti1 Tc1 B2'
_cell_volume   43.55
_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
  Tc  Tc2  1  0.61  0.0  0.0  1.0
  B  B0  1  0.87  0.54  0.35  1.0
  B  B1  1  0.87  0.46  0.35  1.0

data_TiTcB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.04
_cell_length_c   4.04
_cell_angle_alpha   99.38
_cell_angle_beta   101.57
_cell_angle_gamma   101.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcB2
_chemical_formula_sum   'Ti1 Tc1 B2'
_cell_volume   43.55
_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
  Tc  Tc1  1  0.0  0.61  0.0  1.0
  B  B2  1  0.35  0.87  0.46  1.0
  B  B3  1  0.35  0.87  0.54  1.0

Ti Tc B B
Ti Tc B B 0 1 - o o 2 3 o o o 