data_[Ta8Se16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1460]
_cell_length_b [10.6158]
_cell_length_c [7.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta2Se4Br]
_chemical_formula_sum '[Ta8 Se16 Br4]'
_cell_volume [718.7924]
_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
[
  Ta  Ta0  4  0.0452  0.6444  0.7789  1
  Ta  Ta1  4  0.1911  0.3392  0.1195  1
  Se  Se2  4  0.0097  0.3892  0.7531  1
  Se  Se3  4  0.0463  0.8749  0.8252  1
  Se  Se4  4  0.1970  0.5896  0.1550  1
  Se  Se5  4  0.1983  0.6460  0.5995  1
  Br  Br6  2  0.0000  0.1338  0.5000  1
  Br  Br7  2  0.0000  0.1497  0.0000  1
]