data_[Th4Br12F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1295]
_cell_length_b [17.7225]
_cell_length_c [10.3217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThBr3F]
_chemical_formula_sum '[Th4 Br12 F4]'
_cell_volume [755.3983]
_cell_formula_units_Z [4]
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  4  0.0000  0.1289  0.7500  1
  Br  Br1  8  0.0000  0.1442  0.0151  1
  Br  Br2  4  0.0000  0.4903  0.2500  1
  F  F3  4  0.0000  0.3111  0.2500  1
]