data_TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.08
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   95.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBr
_chemical_formula_sum   'Tc2 Br2'
_cell_volume   79.31
_cell_formula_units_Z   2
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
  Tc  Tc2  1  0.06  0.77  0.67  1.0
  Tc  Tc3  1  0.48  0.31  0.29  1.0
  Br  Br0  1  0.56  0.77  0.3  1.0
  Br  Br1  1  0.98  0.31  0.65  1.0

data_TcBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.08
_cell_length_b   3.24
_cell_length_c   7.98
_cell_angle_alpha   95.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcBr
_chemical_formula_sum   'Tc2 Br2'
_cell_volume   79.31
_cell_formula_units_Z   2
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
  Tc  Tc0  2  0.23  0.29  0.69  1.0
  Br  Br1  2  0.23  0.79  0.33  1.0

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