data_[Ca2Ac4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  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 [19.8420]
_cell_length_b [4.5097]
_cell_length_c [9.0872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAc2(TlSe2)3]
_chemical_formula_sum '[Ca2 Ac4 Tl6 Se12]'
_cell_volume [786.0894]
_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  0.5000  0.0000  1
  Ac  Ac1  4  0.1634  0.0000  0.3245  1
  Tl  Tl2  4  0.1619  0.0000  0.8350  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  4  0.0034  0.0000  0.2256  1
  Se  Se5  4  0.1570  0.5000  0.0890  1
  Se  Se6  4  0.1730  0.5000  0.5663  1
]