data_[Na4Zr2Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4749]
_cell_length_b [11.1847]
_cell_length_c [7.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Zr(ScS3)2]
_chemical_formula_sum '[Na4 Zr2 Sc4 S12]'
_cell_volume [490.1133]
_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  0.1672  0.0000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  4  0.0000  0.3333  0.5000  1.0
  S  S3  8  0.2365  0.1664  0.7132  1.0
  S  S4  4  0.2400  0.5000  0.7129  1.0
]