data_[Sm6Er2Sc4S12]
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 [C2/m]
_cell_length_a [6.6558]
_cell_length_b [11.5807]
_cell_length_c [6.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3Er(ScS3)2]
_chemical_formula_sum '[Sm6 Er2 Sc4 S12]'
_cell_volume [496.9984]
_cell_formula_units_Z [2]
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  4  0.0000  0.1642  0.5000  1.0
  Sm  Sm1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.3332  0.0000  1.0
  S  S4  8  0.2465  0.1704  0.2293  1.0
  S  S5  4  0.2339  0.5000  0.2263  1.0
]