data_[K4As4Au4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  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 [12.2674]
_cell_length_b [7.6501]
_cell_length_c [8.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAsAuSe3]
_chemical_formula_sum '[K4 As4 Au4 Se12]'
_cell_volume [727.8871]
_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  0.1967  0.5000  0.2519  1.0
  As  As1  4  0.0247  0.0000  0.1602  1.0
  Au  Au2  4  0.0000  0.2659  0.5000  1.0
  Se  Se3  8  0.0813  0.2551  0.8144  1.0
  Se  Se4  4  0.2284  0.0000  0.3112  1.0
]