data_TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.02
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   91.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCl
_chemical_formula_sum   'Ta2 Cl2'
_cell_volume   86.64
_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
  Ta  Ta2  1  0.39  0.27  0.75  1.0
  Ta  Ta3  1  0.71  0.76  0.9  1.0
  Cl  Cl0  1  0.59  0.27  0.85  1.0
  Cl  Cl1  1  0.51  0.76  0.8  1.0

data_TaCl
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   3.31
_cell_length_b   3.02
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   91.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   TaCl
_chemical_formula_sum   'Ta2 Cl2'
_cell_volume   86.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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
  Ta  Ta0  2  0.34  0.25  0.42  1.0
  Cl  Cl1  2  0.46  0.75  0.48  1.0

Ta Ta Cl Cl