data_TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   8.49
_cell_angle_alpha   159.32
_cell_angle_beta   157.87
_cell_angle_gamma   30.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcCl
_chemical_formula_sum   'Tc2 Cl2'
_cell_volume   81.41
_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  0.52  0.81  0.8  1.0
  Tc  Tc3  1  0.0  0.81  0.4  1.0
  Cl  Cl0  1  0.0  0.44  0.42  1.0
  Cl  Cl1  1  0.52  0.19  0.77  1.0

data_TcCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.05
_cell_length_b   3.26
_cell_length_c   8.49
_cell_angle_alpha   101.07
_cell_angle_beta   100.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcCl
_chemical_formula_sum   'Tc2 Cl2'
_cell_volume   81.41
_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  0.44  0.2  0.94  1.0
  Cl  Cl1  2  0.41  0.81  0.54  1.0

Tc Tc Cl Cl