data_[Th2Re2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1770]
_cell_length_b [4.1770]
_cell_length_c [12.1073]
_cell_angle_alpha [93.5423]
_cell_angle_beta [95.9600]
_cell_angle_gamma [119.9598]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThReBr]
_chemical_formula_sum '[Th2 Re2 Br2]'
_cell_volume [180.4322]
_cell_formula_units_Z [2]
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  0.0441  0.6179  0.9602  1
  Th  Th1  1  0.8612  0.4634  0.6073  1
  Re  Re2  1  0.3000  0.2192  0.8108  1
  Re  Re3  1  0.6079  0.8643  0.7616  1
  Br  Br4  1  0.4364  0.7200  0.4324  1
  Br  Br5  1  0.7980  0.0250  0.1279  1
]