data_[Na3Sm3Sc12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [R3m]
_cell_length_a [7.6992]
_cell_length_b [7.6992]
_cell_length_c [19.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaSm(ScS2)4]
_chemical_formula_sum '[Na3 Sm3 Sc12 S24]'
_cell_volume [1005.5977]
_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
[
  Na  Na0  3  0.0000  0.0000  0.3696  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0032  1.0
  Sc  Sc2  9  0.1740  0.3479  0.8313  1.0
  Sc  Sc3  3  0.0000  0.0000  0.6270  1.0
  S  S4  9  0.0225  0.5112  0.7609  1.0
  S  S5  9  0.1706  0.3412  0.5768  1.0
  S  S6  3  0.0000  0.0000  0.2355  1.0
  S  S7  3  0.0000  0.0000  0.7577  1.0
]