data_TiTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   4.13
_cell_angle_alpha   95.84
_cell_angle_beta   95.84
_cell_angle_gamma   25.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcBr2
_chemical_formula_sum   'Ti1 Tc1 Br2'
_cell_volume   93.78
_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  0.83  0.0  0.05  1.0
  Br  Br0  1  0.63  0.0  0.27  1.0
  Br  Br1  1  0.03  0.0  0.83  1.0

data_TiTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.13
_cell_length_c   7.23
_cell_angle_alpha   95.84
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcBr2
_chemical_formula_sum   'Ti1 Tc1 Br2'
_cell_volume   93.78
_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  0.05  0.83  1.0
  Br  Br2  1  0.0  0.27  0.63  1.0
  Br  Br3  1  0.0  0.83  0.03  1.0

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