data_[Ta21Br18]
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 [R-3m]
_cell_length_a [5.7411]
_cell_length_b [5.7411]
_cell_length_c [33.9224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ta7Br6]
_chemical_formula_sum '[Ta21 Br18]'
_cell_volume [968.2980]
_cell_formula_units_Z [3]
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  18  0.0186  0.5093  0.0947  1
  Ta  Ta1  3  -0.0000  -0.0000  0.5000  1
  Br  Br2  6  0.0000  0.0000  0.0789  1
  Br  Br3  6  0.0000  0.0000  0.1795  1
  Br  Br4  6  0.0000  0.0000  0.3630  1
]