data_[Cs1Nd2As2S6]
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-1]
_cell_length_a [7.6673]
_cell_length_b [7.9235]
_cell_length_c [8.1011]
_cell_angle_alpha [89.0458]
_cell_angle_beta [63.0451]
_cell_angle_gamma [61.2204]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsNd2(AsS3)2]
_chemical_formula_sum '[Cs1 Nd2 As2 S6]'
_cell_volume [371.4819]
_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  1  0.0000  0.5000  0.5000  1
  Nd  Nd1  2  0.3705  0.8073  0.4627  1
  As  As2  2  0.0027  0.1529  0.9405  1
  S  S3  2  0.0901  0.8644  0.2938  1
  S  S4  2  0.2661  0.5841  0.7205  1
  S  S5  2  0.4032  0.9877  0.7446  1
]