data_TaI2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   3.9
_cell_length_c   26.17
_cell_angle_alpha   90.0
_cell_angle_beta   124.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaI2O
_chemical_formula_sum   'Ta2 I4 O2'
_cell_volume   627.64
_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  Ta0  1  0.78  0.57  0.17  1.0
  Ta  Ta1  1  0.37  0.57  0.17  1.0
  I  I2  1  0.36  0.57  0.07  1.0
  I  I3  1  0.9  0.57  0.09  1.0
  I  I4  1  0.79  0.57  0.28  1.0
  I  I5  1  0.25  0.57  0.26  1.0
  O  O6  1  0.79  0.07  0.17  1.0
  O  O7  1  0.36  0.07  0.17  1.0

Ta Ta I I I I O O 0 6 o o o 0 6 o + o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 1 7 o o o 1 7 o + o 1 2 o o o 1 3 - o o 1 4 o o o 1 5 o o o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 o + o 2 3 o o o 2 3 - o o 3 6 o o o 3 6 o + o 3 7 + o o 3 7 + + o 3 5 + o o 4 7 o o o 4 7 o + o 4 6 o o o 4 6 o + o 4 5 + o o 4 5 o o o 5 6 - o o 5 6 - + o 5 7 o o o 5 7 o + o 
data_TaI2O
_symmetry_space_group_name_H-M   Pmmm
_cell_length_a   3.9
_cell_length_b   7.47
_cell_length_c   21.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   47
_chemical_formula_structural   TaI2O
_chemical_formula_sum   'Ta2 I4 O2'
_cell_volume   627.65
_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  0.0  0.29  0.5  1.0
  I  I1  2  0.0  0.0  0.41  1.0
  I  I2  2  0.0  0.5  0.39  1.0
  O  O3  2  0.5  0.29  0.5  1.0
