data_[Ac12Tl4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pnma]
_cell_length_a [10.0874]
_cell_length_b [4.3292]
_cell_length_c [17.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ac3TlSe]
_chemical_formula_sum '[Ac12 Tl4 Se4]'
_cell_volume [753.3531]
_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
[
  Ac  Ac0  4  0.0205  0.7500  0.3865  1
  Ac  Ac1  4  0.1557  0.2500  0.1952  1
  Ac  Ac2  4  0.1620  0.7500  0.9607  1
  Tl  Tl3  4  0.1338  0.2500  0.7989  1
  Se  Se4  4  0.1719  0.7500  0.5465  1
]