data_[Na8Ta12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ta  1.5000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1367]
_cell_length_b [17.2191]
_cell_length_c [10.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2(TaBr3)3]
_chemical_formula_sum '[Na8 Ta12 Br36]'
_cell_volume [1612.0245]
_cell_formula_units_Z [4]
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
[
  Na  Na0  8  0.1229  0.3406  0.8607  1
  Ta  Ta1  8  0.1269  0.0846  0.6346  1
  Ta  Ta2  4  0.1292  0.0000  0.3819  1
  Br  Br3  8  0.0005  0.1050  0.1861  1
  Br  Br4  8  0.1828  0.3937  0.4790  1
  Br  Br5  8  0.1929  0.2974  0.1697  1
  Br  Br6  4  0.0000  0.2109  0.5000  1
  Br  Br7  4  0.1816  0.5000  0.1656  1
  Br  Br8  4  0.1937  0.5000  0.7825  1
]