data_[Th6Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.4088]
_cell_length_b [6.4088]
_cell_length_c [22.3651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Th6Br5]
_chemical_formula_sum '[Th6 Br5]'
_cell_volume [795.5178]
_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  3  0.0000  0.3315  0.5810  1
  Th  Th1  2  0.3333  0.6667  0.4492  1
  Th  Th2  1  0.0000  0.0000  0.4467  1
  Br  Br3  3  0.0000  0.3348  0.3506  1
  Br  Br4  2  0.3333  0.6667  0.6800  1
]