data_TcBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   29.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBr5
_chemical_formula_sum   'Tc1 Br5'
_cell_volume   174.54
_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
  Tc  Tc5  1  0.45  0.0  0.36  1.0
  Br  Br0  1  0.0  0.0  0.87  1.0
  Br  Br1  1  0.0  0.0  0.24  1.0
  Br  Br2  1  0.0  0.0  0.6  1.0
  Br  Br3  1  0.45  0.0  0.17  1.0
  Br  Br4  1  0.45  0.0  0.66  1.0

data_TcBr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   6.9
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBr5
_chemical_formula_sum   'Tc1 Br5'
_cell_volume   174.54
_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
  Tc  Tc0  1  0.64  0.45  0.64  1.0
  Br  Br1  1  0.13  0.0  0.13  1.0
  Br  Br2  1  0.34  0.45  0.34  1.0
  Br  Br3  1  0.4  0.0  0.4  1.0
  Br  Br4  1  0.76  0.0  0.76  1.0
  Br  Br5  1  0.83  0.45  0.83  1.0

Tc Br Br Br Br Br
Tc Br Br Br Br Br 0 4 o o o 0 5 o o o 1 3 o o o 1 2 o o + 2 4 o o o 2 3 o o o 