data_[Ta2I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6836]
_cell_length_b [6.6835]
_cell_length_c [9.6373]
_cell_angle_alpha [71.7837]
_cell_angle_beta [71.7322]
_cell_angle_gamma [60.1210]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaIBr3]
_chemical_formula_sum '[Ta2 I2 Br6]'
_cell_volume [348.0026]
_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  0.1957  0.9841  0.7812  1
  Ta  Ta1  1  0.9407  0.7276  0.7824  1
  I  I2  1  0.4354  0.4828  0.7908  1
  I  I3  1  0.6781  0.5051  0.3484  1
  Br  Br4  1  0.0883  0.4186  0.6050  1
  Br  Br5  1  0.0985  0.9659  0.5476  1
  Br  Br6  1  0.5013  0.8706  0.9564  1
  Br  Br7  1  0.6127  0.9411  0.6048  1
  Br  Br8  1  0.9479  0.3163  0.9572  1
  Br  Br9  1  0.9740  0.8057  0.0218  1
]