data_[K4Zr4Al2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4248]
_cell_length_b [11.0992]
_cell_length_c [7.8368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Zr2AlS6]
_chemical_formula_sum '[K4 Zr4 Al2 S12]'
_cell_volume [535.6162]
_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
[
  K  K0  4  0.0000  0.1701  0.0000  1.0
  Zr  Zr1  4  0.0000  0.3326  0.5000  1.0
  Al  Al2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2248  0.1582  0.6875  1.0
  S  S4  4  0.2493  0.5000  0.6846  1.0
]