data_[Na3Sm3Er12S24]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0396]
_cell_length_b [8.0396]
_cell_length_c [19.9796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaSm(ErS2)4]
_chemical_formula_sum '[Na3 Sm3 Er12 S24]'
_cell_volume [1118.3650]
_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  0.3733  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0043  1.0
  Er  Er2  9  0.1727  0.3454  0.8319  1.0
  Er  Er3  3  0.0000  0.0000  0.6257  1.0
  S  S4  9  0.0259  0.5130  0.7563  1.0
  S  S5  9  0.1750  0.3499  0.5786  1.0
  S  S6  3  0.0000  0.0000  0.2381  1.0
  S  S7  3  0.0000  0.0000  0.7581  1.0
]