data_Ti2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   141.13
_cell_angle_beta   141.13
_cell_angle_gamma   56.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcBr
_chemical_formula_sum   'Ti2 Tc1 Br1'
_cell_volume   64.59
_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  0.0  1.0
  Ti  Ti3  1  0.83  0.0  0.42  1.0
  Tc  Tc1  1  0.0  0.83  0.42  1.0
  Br  Br0  1  0.0  0.0  0.84  1.0

data_Ti2TcBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   5.49
_cell_angle_alpha   109.43
_cell_angle_beta   109.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcBr
_chemical_formula_sum   'Ti2 Tc1 Br1'
_cell_volume   64.59
_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
  Ti  Ti1  1  0.58  0.0  0.4  1.0
  Tc  Tc2  1  0.4  0.83  0.4  1.0
  Br  Br3  1  0.16  0.0  0.16  1.0

Ti Ti Tc Br
Ti Ti Tc Br 0 3 o o - 1 2 + - o 