data_[Ta2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1641]
_cell_length_b [7.7114]
_cell_length_c [10.2948]
_cell_angle_alpha [109.9453]
_cell_angle_beta [90.5711]
_cell_angle_gamma [116.5424]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaBr5]
_chemical_formula_sum '[Ta2 Br10]'
_cell_volume [469.2719]
_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  2  0.1015  0.2112  0.7140  1.0
  Br  Br1  2  0.0711  0.8236  0.0865  1.0
  Br  Br2  2  0.1039  0.6347  0.3529  1.0
  Br  Br3  2  0.2240  0.1700  0.4591  1.0
  Br  Br4  2  0.2850  0.0130  0.7392  1.0
  Br  Br5  2  0.4226  0.5503  0.8207  1.0
]