data_Ta4Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Cl5
_chemical_formula_sum   'Ta8 Cl10'
_cell_volume   395.33
_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  Ta10  1  0.0  0.0  0.35  1.0
  Ta  Ta11  1  0.0  0.0  0.0  1.0
  Ta  Ta12  1  0.82  0.42  0.52  1.0
  Ta  Ta13  1  0.6  0.0  0.52  1.0
  Ta  Ta14  1  0.2  0.85  0.52  1.0
  Ta  Ta15  1  0.8  0.85  0.17  1.0
  Ta  Ta16  1  0.64  0.0  0.17  1.0
  Ta  Ta17  1  0.18  0.42  0.17  1.0
  Cl  Cl0  1  0.2  0.82  0.52  1.0
  Cl  Cl1  1  0.84  0.0  0.52  1.0
  Cl  Cl2  1  0.58  0.46  0.52  1.0
  Cl  Cl3  1  0.42  0.46  0.17  1.0
  Cl  Cl4  1  0.41  0.0  0.17  1.0
  Cl  Cl5  1  0.8  0.82  0.17  1.0
  Cl  Cl6  1  0.0  0.18  0.35  1.0
  Cl  Cl7  1  0.62  0.09  0.0  1.0
  Cl  Cl8  1  0.62  0.09  0.35  1.0
  Cl  Cl9  1  0.0  0.18  0.0  1.0

data_Ta4Cl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Cl5
_chemical_formula_sum   'Ta8 Cl10'
_cell_volume   395.33
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.35  1.0
  Ta  Ta2  1  0.18  0.42  0.17  1.0
  Ta  Ta3  1  0.2  0.85  0.52  1.0
  Ta  Ta4  1  0.6  0.0  0.52  1.0
  Ta  Ta5  1  0.64  0.0  0.17  1.0
  Ta  Ta6  1  0.8  0.85  0.17  1.0
  Ta  Ta7  1  0.82  0.42  0.52  1.0
  Cl  Cl8  1  0.0  0.18  -0.0  1.0
  Cl  Cl9  1  0.0  0.18  0.35  1.0
  Cl  Cl10  1  0.2  0.82  0.52  1.0
  Cl  Cl11  1  0.41  0.0  0.17  1.0
  Cl  Cl12  1  0.42  0.46  0.17  1.0
  Cl  Cl13  1  0.58  0.46  0.52  1.0
  Cl  Cl14  1  0.62  0.09  -0.0  1.0
  Cl  Cl15  1  0.62  0.09  0.35  1.0
  Cl  Cl16  1  0.8  0.82  0.17  1.0
  Cl  Cl17  1  0.84  0.0  0.52  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Ta Ta Ta Ta Ta Ta Ta Ta Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 14 o o o 0 9 - o o 1 17 o o o 2 10 o o o 3 16 o o o 3 9 o o o 4 8 o o o 5 13 o o o 5 6 o + o 6 15 o o o 6 16 o o o 6 12 o o o 7 11 o o o 9 14 + o o 12 15 o o o 12 16 o o o 