data_[Ca6Nd9Sm18]
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
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6750]
_cell_length_b [3.6750]
_cell_length_c [99.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2(NdSm2)3]
_chemical_formula_sum '[Ca6 Nd9 Sm18]'
_cell_volume [1169.2857]
_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  0.4539  1
  Nd  Nd1  6  0.0000  0.0000  0.2737  1
  Nd  Nd2  3  0.0000  0.0000  0.0000  1
  Sm  Sm3  6  0.0000  0.0000  0.0887  1
  Sm  Sm4  6  0.0000  0.0000  0.1808  1
  Sm  Sm5  6  0.0000  0.0000  0.3630  1
]