data_TcWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.46
_cell_angle_alpha   108.86
_cell_angle_beta   108.86
_cell_angle_gamma   114.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcWBr2
_chemical_formula_sum   'Tc1 W1 Br2'
_cell_volume   74.16
_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  Tc2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.94  0.0  0.0  1.0
  Br  Br0  1  0.44  0.27  0.39  1.0
  Br  Br1  1  0.44  0.73  0.39  1.0

data_TcWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.72
_cell_length_c   5.39
_cell_angle_alpha   115.86
_cell_angle_beta   108.59
_cell_angle_gamma   90.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcWBr2
_chemical_formula_sum   'Tc1 W1 Br2'
_cell_volume   74.16
_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  0.0  0.0  1.0
  W  W1  1  -0.0  0.06  0.06  1.0
  Br  Br2  1  0.34  0.56  0.29  1.0
  Br  Br3  1  0.87  0.56  0.83  1.0

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