data_[Sm4Er6Sc2S12]
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 [16.9487]
_cell_length_b [3.8790]
_cell_length_c [7.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Er3ScS6]
_chemical_formula_sum '[Sm4 Er6 Sc2 S12]'
_cell_volume [498.7188]
_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  0.1667  0.0000  0.3338  1.0
  Er  Er1  4  0.1692  0.0000  0.8343  1.0
  Er  Er2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.0040  0.0000  0.7597  1.0
  S  S5  4  0.1624  0.5000  0.0722  1.0
  S  S6  4  0.1633  0.5000  0.5906  1.0
]