data_[Nd3Sm3Er6S18]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9997]
_cell_length_b [6.9997]
_cell_length_c [18.5414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NdSm(ErS3)2]
_chemical_formula_sum '[Nd3 Sm3 Er6 S18]'
_cell_volume [786.7413]
_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  0.8096  1.0
  Sm  Sm1  3  0.0000  0.0000  0.3120  1.0
  Er  Er2  3  0.0000  0.0000  0.0146  1.0
  Er  Er3  3  0.0000  0.0000  0.5160  1.0
  S  S4  9  0.0428  0.3582  0.5850  1.0
  S  S5  9  0.0495  0.6909  0.0849  1.0
]