data_[Sm3Er12Sc3S24]
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 [R3m]
_cell_length_a [7.9390]
_cell_length_b [7.9390]
_cell_length_c [19.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmEr4ScS8]
_chemical_formula_sum '[Sm3 Er12 Sc3 S24]'
_cell_volume [1068.7340]
_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  0.0031  1
  Er  Er1  9  0.1706  0.3411  0.8322  1
  Er  Er2  3  0.0000  0.0000  0.6255  1
  Sc  Sc3  3  0.0000  0.0000  0.3743  1
  S  S4  9  0.0026  0.5013  0.7540  1
  S  S5  9  0.1752  0.3504  0.5780  1
  S  S6  3  0.0000  0.0000  0.2458  1
  S  S7  3  0.0000  0.0000  0.7588  1
]