data_[K4Fe4Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5686]
_cell_length_b [3.7244]
_cell_length_c [9.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeCuSe3]
_chemical_formula_sum '[K4 Fe4 Cu4 Se12]'
_cell_volume [531.3976]
_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  0.2338  0.2500  0.0483  1
  Fe  Fe1  4  0.0147  0.2500  0.3330  1
  Cu  Cu2  4  0.0135  0.7500  0.0908  1
  Se  Se3  4  0.0727  0.2500  0.5680  1
  Se  Se4  4  0.0904  0.7500  0.8607  1
  Se  Se5  4  0.1202  0.7500  0.2769  1
]