data_[Sm6Er3Sc3S18]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.8883]
_cell_length_b [6.8883]
_cell_length_c [18.1866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sm2ErScS6]
_chemical_formula_sum '[Sm6 Er3 Sc3 S18]'
_cell_volume [747.3119]
_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
[
  Sm  Sm0  3  0.0000  0.0000  0.0216  1.0
  Sm  Sm1  3  0.0000  0.0000  0.5232  1.0
  Er  Er2  3  0.0000  0.0000  0.8172  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3195  1.0
  S  S4  9  0.0120  0.3802  0.5813  1.0
  S  S5  9  0.0237  0.7191  0.4122  1.0
]