data_[K2Al2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2231]
_cell_length_b [5.7781]
_cell_length_c [6.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KAlSe2]
_chemical_formula_sum '[K2 Al2 Se4]'
_cell_volume [243.0143]
_cell_formula_units_Z [2]
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  2  0.0000  0.2576  0.2500  1.0
  Al  Al1  2  0.5000  0.0001  0.2500  1.0
  Se  Se2  4  0.3020  0.2171  0.9200  1.0
]