data_[Ac2Nd6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  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 [11.4535]
_cell_length_b [4.1832]
_cell_length_c [11.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ac(NdS2)3]
_chemical_formula_sum '[Ac2 Nd6 S12]'
_cell_volume [535.5107]
_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
[
  Ac  Ac0  2  0.0514  0.2500  0.6934  1
  Nd  Nd1  2  0.1618  0.2500  0.0876  1
  Nd  Nd2  2  0.3204  0.7500  0.4969  1
  Nd  Nd3  2  0.4451  0.2500  0.8318  1
  S  S4  2  0.0831  0.7500  0.9060  1
  S  S5  2  0.1190  0.2500  0.4616  1
  S  S6  2  0.1950  0.7500  0.2478  1
  S  S7  2  0.2681  0.7500  0.7281  1
  S  S8  2  0.3957  0.2500  0.0570  1
  S  S9  2  0.4771  0.2500  0.6085  1
]