data_[Ca6Sm3Cu27]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1461]
_cell_length_b [5.1461]
_cell_length_c [24.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2SmCu9]
_chemical_formula_sum '[Ca6 Sm3 Cu27]'
_cell_volume [572.2100]
_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  0.1424  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  18  0.0034  0.5017  0.0808  1.0
  Cu  Cu3  6  0.0000  0.0000  0.3319  1.0
  Cu  Cu4  3  -0.0000  -0.0000  0.5000  1.0
]