data_[Ca8Pm8Tl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.3904]
_cell_length_b [8.4073]
_cell_length_c [8.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Pm2Tl5]
_chemical_formula_sum '[Ca8 Pm8 Tl20]'
_cell_volume [1147.6382]
_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  8  0.1986  0.0000  0.0000  1
  Pm  Pm1  8  0.0000  0.1570  0.6576  1
  Tl  Tl2  16  0.1341  0.1451  0.3519  1
  Tl  Tl3  4  0.0000  0.0000  0.0000  1
]