data_[Ca6Nd18Er6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2243]
_cell_length_b [6.2243]
_cell_length_c [35.2917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaNd3Er]
_chemical_formula_sum '[Ca6 Nd18 Er6]'
_cell_volume [1184.0824]
_cell_formula_units_Z [6]
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  0.3330  1
  Nd  Nd1  18  0.0041  0.6760  0.5778  1
  Er  Er2  6  0.0000  0.0000  0.1664  1
]