data_TiTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   6.57
_cell_angle_alpha   97.04
_cell_angle_beta   97.04
_cell_angle_gamma   36.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcBr2
_chemical_formula_sum   'Ti1 Tc1 Br2'
_cell_volume   103.19
_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  0.91  0.0  0.33  1.0
  Tc  Tc2  1  0.11  0.0  0.01  1.0
  Br  Br0  1  0.61  0.0  0.75  1.0
  Br  Br1  1  0.91  0.0  0.2  1.0

data_TiTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.19
_cell_length_c   6.57
_cell_angle_alpha   97.04
_cell_angle_beta   90.0
_cell_angle_gamma   108.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcBr2
_chemical_formula_sum   'Ti1 Tc1 Br2'
_cell_volume   103.19
_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  0.09  0.67  1.0
  Tc  Tc1  1  0.0  0.89  0.99  1.0
  Br  Br2  1  0.0  0.09  0.8  1.0
  Br  Br3  1  0.0  0.39  0.25  1.0

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