data_[K4Lu4Al4Se12]
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
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2833]
_cell_length_b [14.7221]
_cell_length_c [10.7666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KLuAlSe3]
_chemical_formula_sum '[K4 Lu4 Al4 Se12]'
_cell_volume [678.9314]
_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  0.2549  0.7500  1
  Lu  Lu1  4  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.0000  0.4723  0.2500  1
  Se  Se3  8  0.0000  0.3753  0.0665  1
  Se  Se4  4  0.0000  0.0609  0.2500  1
]