data_[Ta24Br56]
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 [Cmce]
_cell_length_a [14.1849]
_cell_length_b [13.4888]
_cell_length_c [11.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ta3Br7]
_chemical_formula_sum '[Ta24 Br56]'
_cell_volume [2230.8031]
_cell_formula_units_Z [8]
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  16  0.1048  0.0572  0.6080  1
  Ta  Ta1  8  0.0000  0.1233  0.4122  1
  Br  Br2  16  0.1243  0.0941  0.2528  1
  Br  Br3  16  0.1249  0.2333  0.5136  1
  Br  Br4  8  0.0000  0.1397  0.7689  1
  Br  Br5  8  0.2442  0.5000  0.5000  1
  Br  Br6  8  0.2500  0.1406  0.7500  1
]