data_ReTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTcBr2
_chemical_formula_sum   'Re1 Tc1 Br2'
_cell_volume   79.54
_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
  Re  Re2  1  0.51  0.51  0.62  1.0
  Tc  Tc3  1  0.0  0.0  0.22  1.0
  Br  Br0  1  0.51  0.51  0.07  1.0
  Br  Br1  1  0.0  0.0  0.78  1.0

data_ReTcBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReTcBr2
_chemical_formula_sum   'Re2 Tc2 Br4'
_cell_volume   159.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.22  1.0
  Re  Re1  2  0.01  0.5  0.62  1.0
  Br  Br2  2  0.0  0.0  0.78  1.0
  Br  Br3  2  0.01  0.5  0.07  1.0

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