data_[Ba2Sm10Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5876]
_cell_length_b [7.7658]
_cell_length_c [16.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSm5Tl6]
_chemical_formula_sum '[Ba2 Sm10 Tl12]'
_cell_volume [727.6043]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1
  Sm  Sm1  4  0.0000  0.0000  0.3300  1
  Sm  Sm2  4  0.0000  0.5000  0.3412  1
  Sm  Sm3  2  0.0000  0.5000  0.0000  1
  Tl  Tl4  8  0.0000  0.2608  0.1730  1
  Tl  Tl5  4  0.0000  0.2249  0.5000  1
]