data_[Sm6Ti3Cu9Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3241]
_cell_length_b [8.3241]
_cell_length_c [12.2573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2Ti(CuNi4)3]
_chemical_formula_sum '[Sm6 Ti3 Cu9 Ni36]'
_cell_volume [735.5288]
_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
[
  Sm  Sm0  6  0.0000  0.0000  0.2879  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Cu  Cu2  9  0.0000  0.5000  0.5000  1
  Ni  Ni3  18  0.0180  0.5090  0.7075  1
  Ni  Ni4  18  0.0388  0.5194  0.1055  1
]