data_[Na6Ce2Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ce  1.1200  1.8500  1.0800
  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 [6.6189]
_cell_length_b [11.4737]
_cell_length_c [7.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ce(ZrS3)2]
_chemical_formula_sum '[Na6 Ce2 Zr4 S12]'
_cell_volume [515.9206]
_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
[
  Na  Na0  4  0.0000  0.1637  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Ce  Ce2  2  0.0000  0.0000  0.0000  1
  Zr  Zr3  4  0.0000  0.3330  0.0000  1
  S  S4  8  0.2487  0.3247  0.7725  1
  S  S5  4  0.2257  0.5000  0.2278  1
]