data_[Ca4Ac12Tl12]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.0719]
_cell_length_b [11.7689]
_cell_length_c [7.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca(AcTl)3]
_chemical_formula_sum '[Ca4 Ac12 Tl12]'
_cell_volume [1040.5097]
_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
[
  Ca  Ca0  4  0.0000  0.2400  0.0000  1
  Ac  Ac1  4  0.0000  0.2453  0.5000  1
  Ac  Ac2  4  0.2340  0.5000  0.0000  1
  Ac  Ac3  4  0.2365  0.5000  0.5000  1
  Tl  Tl4  8  0.2500  0.2500  0.2341  1
  Tl  Tl5  4  0.0000  0.0000  0.2414  1
]