data_[Sm12Tl4Hg4]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1300]
_cell_length_b [3.7476]
_cell_length_c [7.5518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3TlHg]
_chemical_formula_sum '[Sm12 Tl4 Hg4]'
_cell_volume [587.8981]
_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  0.0026  0.0000  0.7542  1.0
  Sm  Sm1  4  0.1871  0.0000  0.8544  1.0
  Sm  Sm2  4  0.1949  0.0000  0.3369  1.0
  Tl  Tl3  4  0.0996  0.5000  0.5387  1.0
  Hg  Hg4  4  0.0955  0.5000  0.0601  1.0
]