data_[Ta6Se6Br6]
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 [Pmn2_1]
_cell_length_a [10.0995]
_cell_length_b [6.6142]
_cell_length_c [6.2745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TaSeBr]
_chemical_formula_sum '[Ta6 Se6 Br6]'
_cell_volume [419.1314]
_cell_formula_units_Z [6]
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  0.1542  0.7320  0.5092  1
  Ta  Ta1  2  0.0000  0.2401  0.9747  1
  Se  Se2  4  0.1658  0.4247  0.7472  1
  Se  Se3  2  0.0000  0.9257  0.7590  1
  Br  Br4  4  0.1674  0.0840  0.2673  1
  Br  Br5  2  0.0000  0.5814  0.2191  1
]