data_Ta(ICl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   8.17
_cell_length_c   30.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(ICl)2
_chemical_formula_sum   'Ta2 I4 Cl4'
_cell_volume   1895.46
_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  0.21  0.5  0.18  1.0
  Ta  Ta1  1  0.79  0.5  0.18  1.0
  I  I2  1  0.0  0.5  0.1  1.0
  I  I3  1  0.5  0.5  0.11  1.0
  I  I4  1  0.5  0.5  0.24  1.0
  I  I5  1  0.0  0.5  0.25  1.0
  Cl  Cl6  1  0.77  0.78  0.18  1.0
  Cl  Cl7  1  0.77  0.22  0.18  1.0
  Cl  Cl8  1  0.23  0.78  0.18  1.0
  Cl  Cl9  1  0.23  0.22  0.18  1.0

Ta Ta I I I I Cl Cl Cl Cl 0 2 o o o 0 5 o o o 0 9 o o o 0 8 o o o 0 3 o o o 0 4 o o o 1 7 o o o 1 6 o o o 1 2 + o o 1 5 + o o 1 3 o o o 1 4 o o o 3 9 o o o 3 8 o o o 3 7 o o o 3 6 o o o 4 9 o o o 4 8 o o o 4 7 o o o 4 6 o o o 
data_Ta(ICl)2
_symmetry_space_group_name_H-M   Pmmm
_cell_length_a   7.53
_cell_length_b   8.17
_cell_length_c   30.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   47
_chemical_formula_structural   Ta(ICl)2
_chemical_formula_sum   'Ta2 I4 Cl4'
_cell_volume   1895.46
_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, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  '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  2  0.21  0.5  0.0  1.0
  I  I1  2  0.0  0.5  0.07  1.0
  I  I2  2  0.5  0.5  0.06  1.0
  Cl  Cl3  4  0.23  0.22  0.0  1.0
