data_[K6Zr6Au2Se16]
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
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2870]
_cell_length_b [8.2204]
_cell_length_c [8.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Zr3AuSe8]
_chemical_formula_sum '[K6 Zr6 Au2 Se16]'
_cell_volume [843.4756]
_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  0.2500  0.2500  0.0000  1.0
  K  K1  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  4  0.2500  0.2500  0.5000  1.0
  Zr  Zr3  2  0.0000  0.5000  0.5000  1.0
  Au  Au4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  8  0.0256  0.2785  0.2925  1.0
  Se  Se6  4  0.2179  0.0000  0.6847  1.0
  Se  Se7  4  0.2343  0.5000  0.7013  1.0
]