data_[Ca6Ac3Er3Tl12]
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
  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 [5.5274]
_cell_length_b [5.5274]
_cell_length_c [27.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2AcErTl4]
_chemical_formula_sum '[Ca6 Ac3 Er3 Tl12]'
_cell_volume [731.7910]
_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  6  0.0000  0.0000  0.2473  1
  Ac  Ac1  3  0.0000  0.0000  0.0000  1
  Er  Er2  3  -0.0000  -0.0000  0.5000  1
  Tl  Tl3  6  0.0000  0.0000  0.1284  1
  Tl  Tl4  6  0.0000  0.0000  0.3820  1
]