data_[Sm2Th2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.5259]
_cell_length_b [3.8145]
_cell_length_c [19.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmThBr4]
_chemical_formula_sum '[Sm2 Th2 Br8]'
_cell_volume [998.2324]
_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
[
  Sm  Sm0  2  0.3470  0.2500  0.0028  1
  Th  Th1  2  0.1143  0.7500  0.0008  1
  Br  Br2  2  0.0404  0.2500  0.1124  1
  Br  Br3  2  0.2010  0.2500  0.8918  1
  Br  Br4  2  0.2852  0.7500  0.1095  1
  Br  Br5  2  0.4600  0.7500  0.9162  1
]