data_[K4Zr2Cu4S8]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9869]
_cell_length_b [3.8161]
_cell_length_c [7.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Zr(CuS2)2]
_chemical_formula_sum '[K4 Zr2 Cu4 S8]'
_cell_volume [380.0717]
_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  0.1362  0.0000  0.5630  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1776  0.5000  0.9876  1.0
  S  S3  4  0.0169  0.5000  0.7718  1.0
  S  S4  4  0.1954  0.0000  0.1766  1.0
]