data_[Cs4Nd4Zr2S12]
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
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0674]
_cell_length_b [12.1197]
_cell_length_c [8.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Nd2ZrS6]
_chemical_formula_sum '[Cs4 Nd4 Zr2 S12]'
_cell_volume [707.0229]
_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
[
  Cs  Cs0  4  0.0000  0.1700  0.0000  1.0
  Nd  Nd1  4  0.0000  0.3335  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2157  0.1547  0.6789  1.0
  S  S4  4  0.2452  0.0000  0.3220  1.0
]