data_[Ta2Al2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.2163]
_cell_length_b [5.9904]
_cell_length_c [10.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [TaAlBr2]
_chemical_formula_sum '[Ta2 Al2 Br4]'
_cell_volume [195.7663]
_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  0.0000  0.0000  0.4813  1
  Al  Al1  2  0.0000  0.5000  0.2638  1
  Br  Br2  2  0.0000  0.0000  0.0708  1
  Br  Br3  2  0.0000  0.5000  0.6841  1
]