data_[Th4Ni3Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.5298]
_cell_length_b [8.5298]
_cell_length_c [3.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Th4Ni3Br2]
_chemical_formula_sum '[Th4 Ni3 Br2]'
_cell_volume [214.6509]
_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  0.0350  0.3110  0.5000  1
  Th  Th1  1  0.6667  0.3333  0.5000  1
  Ni  Ni2  3  0.4305  0.3848  0.0000  1
  Br  Br3  1  0.0000  0.0000  0.0000  1
  Br  Br4  1  0.3333  0.6667  0.5000  1
]