data_KAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   136.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlSe2
_chemical_formula_sum   'K1 Al1 Se2'
_cell_volume   142.37
_cell_formula_units_Z   1
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  K1  1  0.0  0.0  0.27  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.82  0.0  0.67  1.0
  Se  Se3  1  0.82  0.0  0.88  1.0

data_KAlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.92
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlSe2
_chemical_formula_sum   'K1 Al1 Se2'
_cell_volume   142.37
_cell_formula_units_Z   1
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  1  0.0  0.0  0.27  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.82  0.67  1.0
  Se  Se3  1  0.0  0.82  0.88  1.0

K Al Se Se
K Al Se Se 0 1 o o o 1 3 - o - 2 3 o o o 