data_[Sm24P9C3S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0224]
_cell_length_b [8.0224]
_cell_length_c [19.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm8P3CS4]
_chemical_formula_sum '[Sm24 P9 C3 S12]'
_cell_volume [1102.7487]
_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  18  0.0179  0.5090  0.2436  1.0
  Sm  Sm1  6  0.0000  0.0000  0.2477  1.0
  P  P2  9  0.0000  0.5000  0.5000  1.0
  C  C3  3  -0.0000  -0.0000  0.5000  1.0
  S  S4  9  0.0000  0.5000  0.0000  1.0
  S  S5  3  0.0000  0.0000  0.0000  1.0
]