data_[La6Nd2S12]
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 [11.4474]
_cell_length_b [4.1848]
_cell_length_c [11.8013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3NdS6]
_chemical_formula_sum '[La6 Nd2 S12]'
_cell_volume [539.8994]
_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  0.1621  0.7500  0.0826  1.0
  La  La1  2  0.3159  0.2500  0.4917  1.0
  La  La2  2  0.4286  0.7500  0.8292  1.0
  Nd  Nd3  2  0.0446  0.7500  0.6857  1.0
  S  S4  2  0.0832  0.2500  0.8998  1.0
  S  S5  2  0.1078  0.7500  0.4586  1.0
  S  S6  2  0.1838  0.2500  0.2469  1.0
  S  S7  2  0.2509  0.2500  0.7188  1.0
  S  S8  2  0.4056  0.7500  0.0672  1.0
  S  S9  2  0.4735  0.7500  0.6087  1.0
]