data_TcCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   30.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcCl5
_chemical_formula_sum   'Tc1 Cl5'
_cell_volume   150.37
_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  0.4  0.0  0.39  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.52  1.0
  Cl  Cl2  1  0.0  0.0  0.24  1.0
  Cl  Cl3  1  0.4  0.0  0.66  1.0
  Cl  Cl4  1  0.4  0.0  0.33  1.0

data_TcCl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   6.63
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcCl5
_chemical_formula_sum   'Tc1 Cl5'
_cell_volume   150.37
_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  0.39  0.39  0.6  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.24  0.24  0.0  1.0
  Cl  Cl3  1  0.33  0.33  0.6  1.0
  Cl  Cl4  1  0.52  0.52  0.0  1.0
  Cl  Cl5  1  0.66  0.66  0.6  1.0

Tc Cl Cl Cl Cl Cl