data_[K8Ba4Zr4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.1360]
_cell_length_b [9.0229]
_cell_length_c [12.2793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K2BaZrS4]
_chemical_formula_sum '[K8 Ba4 Zr4 S16]'
_cell_volume [901.4222]
_cell_formula_units_Z [4]
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  0.0000  0.5000  1.0
  K  K1  4  0.2500  0.2500  0.2500  1.0
  Ba  Ba2  4  0.0000  0.0000  0.0000  1.0
  Zr  Zr3  4  0.2500  0.2500  0.7500  1.0
  S  S4  8  0.0000  0.0525  0.7497  1.0
  S  S5  8  0.2498  0.2500  0.9593  1.0
]