data_[Th6Re2Br6]
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 [P2_1/m]
_cell_length_a [9.3210]
_cell_length_b [4.0657]
_cell_length_c [12.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th3ReBr3]
_chemical_formula_sum '[Th6 Re2 Br6]'
_cell_volume [467.4585]
_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  2  0.0830  0.2500  0.3874  1
  Th  Th1  2  0.1352  0.2500  0.8508  1
  Th  Th2  2  0.3292  0.7500  0.6270  1
  Re  Re3  2  0.1290  0.2500  0.6274  1
  Br  Br4  2  0.1146  0.2500  0.1160  1
  Br  Br5  2  0.3798  0.7500  0.3766  1
  Br  Br6  2  0.3851  0.7500  0.8763  1
]