data_[Th1Ta2Se4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [P3m1]
_cell_length_a [3.5589]
_cell_length_b [3.5589]
_cell_length_c [22.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ThTa2(Se2Br)2]
_chemical_formula_sum '[Th1 Ta2 Se4 Br2]'
_cell_volume [247.9615]
_cell_formula_units_Z [1]
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
[
  Th  Th0  1  0.0000  0.0000  0.3259  1
  Ta  Ta1  1  0.0000  0.0000  0.9725  1
  Ta  Ta2  1  0.6667  0.3333  0.6606  1
  Se  Se3  1  0.0000  0.0000  0.5875  1
  Se  Se4  1  0.0000  0.0000  0.7334  1
  Se  Se5  1  0.6667  0.3333  0.0457  1
  Se  Se6  1  0.6667  0.3333  0.8997  1
  Br  Br7  1  0.6667  0.3333  0.2281  1
  Br  Br8  1  0.6667  0.3333  0.4237  1
]