data_[Ca3Tb3Er6Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3849]
_cell_length_b [5.3849]
_cell_length_c [26.8388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaTb(ErTl2)2]
_chemical_formula_sum '[Ca3 Tb3 Er6 Tl12]'
_cell_volume [673.9924]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Tb  Tb1  3  -0.0000  -0.0000  0.5000  1.0
  Er  Er2  6  0.0000  0.0000  0.2517  1.0
  Tl  Tl3  6  0.0000  0.0000  0.1258  1.0
  Tl  Tl4  6  0.0000  0.0000  0.3761  1.0
]