data_[Sm18Er6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R-3]
_cell_length_a [11.6577]
_cell_length_b [11.6577]
_cell_length_c [13.7797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm3ErS6]
_chemical_formula_sum '[Sm18 Er6 S36]'
_cell_volume [1621.8029]
_cell_formula_units_Z [6]
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  0.0490  0.7787  0.7025  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  Er  Er2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0219  0.8115  0.8994  1.0
  S  S4  18  0.0311  0.8394  0.3776  1.0
]