data_[La4Nd2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7783]
_cell_length_b [7.3796]
_cell_length_c [11.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2NdScS6]
_chemical_formula_sum '[La4 Nd2 Sc2 S12]'
_cell_volume [500.4682]
_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
[
  La  La0  4  0.2895  0.5919  0.7534  1.0
  Nd  Nd1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1225  0.5517  0.2631  1.0
  S  S4  4  0.2646  0.1799  0.0707  1.0
  S  S5  4  0.4017  0.6973  0.0714  1.0
]