data_[Sm4Tl4Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2175]
_cell_length_b [3.9174]
_cell_length_c [5.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmTlFe]
_chemical_formula_sum '[Sm4 Tl4 Fe4]'
_cell_volume [274.6219]
_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
[
  Sm  Sm0  4  0.1345  0.0000  0.3205  1
  Tl  Tl1  4  0.0772  0.5000  0.7910  1
  Fe  Fe2  4  0.2274  0.0000  0.8886  1
]