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 [P-1]
_cell_length_a [6.1306]
_cell_length_b [6.9536]
_cell_length_c [7.5068]
_cell_angle_alpha [110.2263]
_cell_angle_beta [90.1581]
_cell_angle_gamma [108.0713]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAlSe2]
_chemical_formula_sum '[K2 Al2 Se4]'
_cell_volume [283.2884]
_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  0.1172  0.3380  0.7235  1.0
  Al  Al1  2  0.2578  0.0072  0.0039  1.0
  Se  Se2  2  0.0642  0.1987  0.2475  1.0
  Se  Se3  2  0.4166  0.7761  0.0994  1.0
]