data_[Ta2Br4Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.3722]
_cell_length_b [14.6468]
_cell_length_c [17.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaBr2Cl3]
_chemical_formula_sum '[Ta2 Br4 Cl6]'
_cell_volume [1927.4321]
_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  0.4055  0.5000  0.5011  1
  Br  Br1  4  0.1746  0.3836  0.4688  1
  Cl  Cl2  4  0.1202  0.1080  0.4672  1
  Cl  Cl3  2  0.4110  0.5000  0.6269  1
]