data_KLiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   95.79
_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  0.99  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.99  0.07  0.45  1.0
  Se  Se3  1  0.99  0.93  0.45  1.0

data_KLiSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.89
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KLiSe2
_chemical_formula_sum   'K1 Li1 Se2'
_cell_volume   95.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.99  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Se  Se2  2  0.45  0.07  0.99  1.0

K Li Se Se