data_[Cs3Nd1As2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.4665]
_cell_length_b [7.4665]
_cell_length_c [9.1917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Nd(AsS3)2]
_chemical_formula_sum '[Cs3 Nd1 As2 S6]'
_cell_volume [443.7769]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  2  0.3333  0.6667  0.3532  1.0
  Cs  Cs1  1  0.0000  0.0000  0.0000  1.0
  Nd  Nd2  1  0.0000  0.0000  0.5000  1.0
  As  As3  2  0.3333  0.6667  0.7858  1.0
  S  S4  6  0.1716  0.3432  0.6899  1.0
]