data_[K4Y4Fe4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1217]
_cell_length_b [4.0746]
_cell_length_c [11.0269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KYFeSe3]
_chemical_formula_sum '[K4 Y4 Fe4 Se12]'
_cell_volume [679.4231]
_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  0.2340  0.2500  0.5325  1
  Y  Y1  4  0.0167  0.2500  0.8437  1
  Fe  Fe2  4  0.0097  0.7500  0.5821  1
  Se  Se3  4  0.0864  0.7500  0.3841  1
  Se  Se4  4  0.1007  0.2500  0.0725  1
  Se  Se5  4  0.1261  0.7500  0.7348  1
]