data_KLiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   146.78
_cell_angle_beta   131.25
_cell_angle_gamma   60.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   100.83
_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  0.79  0.0  0.4  1.0
  Li  Li1  1  0.0  0.0  0.72  1.0
  Se  Se2  1  0.0  0.59  0.33  1.0
  Se  Se3  1  0.0  0.0  0.25  1.0

data_KLiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.18
_cell_length_c   6.27
_cell_angle_alpha   114.37
_cell_angle_beta   106.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   100.83
_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  0.39  0.6  0.39  1.0
  Li  Li1  1  0.28  0.28  0.28  1.0
  Se  Se2  1  0.67  0.26  0.26  1.0
  Se  Se3  1  0.75  0.75  0.75  1.0

K Li Se Se
K Li Se Se 0 1 + o o 0 3 + o o 1 2 o - o 