data_[Nd6Er4Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [6.8408]
_cell_length_b [11.7322]
_cell_length_c [6.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Er2ScS6]
_chemical_formula_sum '[Nd6 Er4 Sc2 S12]'
_cell_volume [518.6363]
_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
[
  Nd  Nd0  4  0.0000  0.1688  0.5000  1.0
  Nd  Nd1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.0000  0.3334  0.0000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2385  0.1631  0.2270  1.0
  S  S5  4  0.2487  0.5000  0.2296  1.0
]