data_[Sm12Er1Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9459]
_cell_length_b [4.9459]
_cell_length_c [20.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm12ErTl3]
_chemical_formula_sum '[Sm12 Er1 Tl3]'
_cell_volume [494.0688]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.1295  1
  Sm  Sm1  4  0.0000  0.5000  0.3766  1
  Sm  Sm2  2  0.5000  0.5000  0.2534  1
  Sm  Sm3  1  0.5000  0.5000  0.0000  1
  Sm  Sm4  1  0.5000  0.5000  0.5000  1
  Er  Er5  1  0.0000  0.0000  0.0000  1
  Tl  Tl6  2  0.0000  0.0000  0.2563  1
  Tl  Tl7  1  0.0000  0.0000  0.5000  1
]