data_Tc3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.41
_cell_angle_alpha   92.37
_cell_angle_beta   92.37
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Br
_chemical_formula_sum   'Tc3 Br1'
_cell_volume   64.04
_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  Tc1  1  0.81  0.0  0.2  1.0
  Tc  Tc2  1  1.0  0.0  0.16  1.0
  Tc  Tc3  1  0.62  0.0  0.25  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tc3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.41
_cell_length_c   5.12
_cell_angle_alpha   92.37
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Br
_chemical_formula_sum   'Tc3 Br1'
_cell_volume   64.04
_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  0.0  0.16  1.0  1.0
  Tc  Tc1  1  0.0  0.2  0.81  1.0
  Tc  Tc2  1  0.0  0.25  0.62  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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