data_[Sr2Sm4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6172]
_cell_length_b [4.3272]
_cell_length_c [9.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrSm2(TlSe2)3]
_chemical_formula_sum '[Sr2 Sm4 Tl6 Se12]'
_cell_volume [742.4230]
_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
[
  Sr  Sr0  2  0.0000  0.5000  0.0000  1.0
  Sm  Sm1  4  0.1685  0.0000  0.3333  1.0
  Tl  Tl2  4  0.1650  0.0000  0.8328  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0145  0.0000  0.2530  1.0
  Se  Se5  4  0.1656  0.5000  0.1128  1.0
  Se  Se6  4  0.1745  0.5000  0.5611  1.0
]