data_Ta2I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.48
_cell_length_c   8.99
_cell_angle_alpha   85.48
_cell_angle_beta   86.51
_cell_angle_gamma   72.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2I5
_chemical_formula_sum   'Ta2 I5'
_cell_volume   356.85
_cell_formula_units_Z   1
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  0.12  0.06  0.5  1.0
  Ta  Ta1  1  0.56  0.23  0.51  1.0
  I  I2  1  0.55  0.49  0.24  1.0
  I  I3  1  0.3  0.09  0.63  1.0
  I  I4  1  0.89  0.65  0.94  1.0
  I  I5  1  0.35  0.15  0.0  1.0
  I  I6  1  0.1  0.18  0.7  1.0

data_Ta2I5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.46
_cell_length_b   6.48
_cell_length_c   8.99
_cell_angle_alpha   85.48
_cell_angle_beta   86.51
_cell_angle_gamma   72.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2I5
_chemical_formula_sum   'Ta2 I5'
_cell_volume   356.85
_cell_formula_units_Z   1
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  0.12  0.06  0.5  1.0
  Ta  Ta1  1  0.56  0.23  0.51  1.0
  I  I2  1  0.1  0.18  0.7  1.0
  I  I3  1  0.3  0.09  0.63  1.0
  I  I4  1  0.35  0.15  0.0  1.0
  I  I5  1  0.55  0.49  0.24  1.0
  I  I6  1  0.89  0.65  0.94  1.0

Ta Ta I I I I I
Ta Ta I I I I I 0 6 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 4 o o - 2 5 o o o 3 6 o o o 3 5 o o + 4 5 o + + 4 5 + o + 4 6 + o o 5 6 o o - 