data_TcCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   115.04
_cell_angle_beta   115.04
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcCl3
_chemical_formula_sum   'Tc1 Cl3'
_cell_volume   73.25
_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  Tc3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.86  0.76  0.15  1.0
  Cl  Cl1  1  0.0  0.48  0.15  1.0
  Cl  Cl2  1  0.14  0.76  0.15  1.0

data_TcCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   115.04
_cell_angle_beta   103.07
_cell_angle_gamma   103.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcCl3
_chemical_formula_sum   'Tc1 Cl3'
_cell_volume   73.25
_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
  Cl  Cl1  1  0.15  0.29  0.39  1.0
  Cl  Cl2  1  0.15  0.01  0.39  1.0
  Cl  Cl3  1  0.15  0.15  0.67  1.0

Tc Cl Cl Cl