data_[Ca3Sm18Y24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7600]
_cell_length_b [9.7600]
_cell_length_c [18.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca(Sm3Y4)2]
_chemical_formula_sum '[Ca3 Sm18 Y24]'
_cell_volume [1498.2014]
_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
  Sm  Sm1  18  0.0280  0.7922  0.4087  1
  Y  Y2  18  0.0455  0.7693  0.9027  1
  Y  Y3  6  0.0000  0.0000  0.2390  1
]