data_[Ca4Sm12Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6824]
_cell_length_b [5.5186]
_cell_length_c [9.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm3Tl2]
_chemical_formula_sum '[Ca4 Sm12 Tl8]'
_cell_volume [766.3305]
_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
[
  Ca  Ca0  4  0.1358  0.0000  0.1953  1
  Sm  Sm1  4  0.0597  0.0000  0.7149  1
  Sm  Sm2  4  0.1171  0.5000  0.5347  1
  Sm  Sm3  4  0.1917  0.5000  0.9965  1
  Tl  Tl4  4  0.0193  0.5000  0.1723  1
  Tl  Tl5  4  0.2260  0.0000  0.6081  1
]