data_[La2Nd6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4027]
_cell_length_b [4.1441]
_cell_length_c [11.7018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(NdS2)3]
_chemical_formula_sum '[La2 Nd6 S12]'
_cell_volume [525.5494]
_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  2  0.0469  0.7500  0.6896  1.0
  Nd  Nd1  2  0.1611  0.7500  0.0853  1.0
  Nd  Nd2  2  0.3188  0.2500  0.4963  1.0
  Nd  Nd3  2  0.4364  0.7500  0.8312  1.0
  S  S4  2  0.0831  0.2500  0.9026  1.0
  S  S5  2  0.1136  0.7500  0.4612  1.0
  S  S6  2  0.1901  0.2500  0.2488  1.0
  S  S7  2  0.2587  0.2500  0.7247  1.0
  S  S8  2  0.3994  0.7500  0.0627  1.0
  S  S9  2  0.4770  0.7500  0.6101  1.0
]