data_[Ca8Ac2Tl4]
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 [P2_1/m]
_cell_length_a [8.7816]
_cell_length_b [6.9358]
_cell_length_c [9.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca4AcTl2]
_chemical_formula_sum '[Ca8 Ac2 Tl4]'
_cell_volume [512.0751]
_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  4  0.2348  0.5015  0.5789  1
  Ca  Ca1  2  0.3492  0.7500  0.2645  1
  Ca  Ca2  2  0.3979  0.2500  0.0141  1
  Ac  Ac3  2  0.0001  0.7500  0.8616  1
  Tl  Tl4  2  0.0245  0.2500  0.7469  1
  Tl  Tl5  2  0.4114  0.2500  0.3677  1
]