data_[K4Lu4Ag4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Lu  1.2700  1.7500  1.0010
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0378]
_cell_length_b [15.2207]
_cell_length_c [10.6164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KLuAgSe3]
_chemical_formula_sum '[K4 Lu4 Ag4 Se12]'
_cell_volume [652.4687]
_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  0.0000  0.2535  0.7500  1
  Lu  Lu1  4  0.0000  0.5000  0.0000  1
  Ag  Ag2  4  0.0000  0.0356  0.2500  1
  Se  Se3  8  0.0000  0.1276  0.0442  1
  Se  Se4  4  0.0000  0.4236  0.2500  1
]