data_[Sm12Tl2Ir4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3540]
_cell_length_b [4.1239]
_cell_length_c [9.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6TlIr2Br3]
_chemical_formula_sum '[Sm12 Tl2 Ir4 Br6]'
_cell_volume [727.5963]
_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  4  0.0308  0.0000  0.2674  1.0
  Sm  Sm1  4  0.1624  0.5000  0.1319  1.0
  Sm  Sm2  4  0.1851  0.5000  0.5697  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1709  0.0000  0.3472  1.0
  Br  Br5  4  0.1716  0.0000  0.8482  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]