data_[Ca2Tb4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  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 [7.3584]
_cell_length_b [12.7454]
_cell_length_c [7.8846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb2(TlSe2)3]
_chemical_formula_sum '[Ca2 Tb4 Tl6 Se12]'
_cell_volume [702.9887]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Tb  Tb1  4  0.0000  0.3328  0.0000  1
  Tl  Tl2  4  0.0000  0.1649  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2423  0.1714  0.2126  1
  Se  Se5  4  0.2270  0.5000  0.2095  1
]