data_TiTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.49
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Br
_chemical_formula_sum   'Ti1 Tc2 Br1'
_cell_volume   62.86
_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  Tc1  1  0.5  0.25  0.0  1.0
  Tc  Tc2  1  0.0  0.25  0.33  1.0
  Br  Br0  1  0.5  0.0  0.33  1.0

data_TiTc2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.49
_cell_length_b   3.0
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiTc2Br
_chemical_formula_sum   'Ti1 Tc2 Br1'
_cell_volume   62.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.25  0.0  0.33  1.0
  Tc  Tc2  1  0.25  0.5  0.0  1.0
  Br  Br3  1  0.0  0.5  0.33  1.0

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