data_[Nd6Sm3Sc3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0042]
_cell_length_b [7.0042]
_cell_length_c [18.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nd2SmScS6]
_chemical_formula_sum '[Nd6 Sm3 Sc3 S18]'
_cell_volume [781.3504]
_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
[
  Nd  Nd0  3  0.0000  0.0000  0.4750  1
  Nd  Nd1  3  0.0000  0.0000  0.9783  1
  Sm  Sm2  3  0.0000  0.0000  0.1852  1
  Sc  Sc3  3  0.0000  0.0000  0.6807  1
  S  S4  9  0.0459  0.3419  0.7512  1
  S  S5  9  0.0548  0.6841  0.2551  1
]