data_Ta2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.2
_cell_length_b   13.2
_cell_length_c   13.2
_cell_angle_alpha   167.01
_cell_angle_beta   167.01
_cell_angle_gamma   18.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Cl
_chemical_formula_sum   'Ta4 Cl2'
_cell_volume   116.13
_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  0.49  0.0  0.67  1.0
  Ta  Ta3  1  0.0  0.0  0.87  1.0
  Ta  Ta4  1  0.49  0.0  0.35  1.0
  Ta  Ta5  1  0.0  0.0  0.18  1.0
  Cl  Cl0  1  0.0  0.49  0.51  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ta2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   13.2
_cell_angle_alpha   96.5
_cell_angle_beta   96.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Cl
_chemical_formula_sum   'Ta4 Cl2'
_cell_volume   116.13
_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  Ta0  1  0.18  0.18  0.18  1.0
  Ta  Ta1  1  0.35  0.86  0.86  1.0
  Ta  Ta2  1  0.67  0.18  0.18  1.0
  Ta  Ta3  1  0.87  0.87  0.87  1.0
  Cl  Cl4  1  0.0  0.0  0.0  1.0
  Cl  Cl5  1  0.02  0.51  0.02  1.0

Ta Ta Ta Ta Cl Cl
Ta Ta Ta Ta Cl Cl 0 3 o o o 0 3 + o + 1 2 - o o 1 2 o o + 1 5 o o + 4 5 o + + 4 5 o o o 