data_KLi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   8.02
_cell_angle_alpha   30.85
_cell_angle_beta   30.85
_cell_angle_gamma   30.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Se
_chemical_formula_sum   'K1 Li2 Se1'
_cell_volume   120.31
_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  0.42  1.0
  Li  Li1  1  0.0  0.0  0.77  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_KLi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.39
_cell_length_b   4.27
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLi2Se
_chemical_formula_sum   'K2 Li4 Se2'
_cell_volume   240.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.58  1.0
  Li  Li1  2  -0.0  0.0  1.0  1.0
  Li  Li2  2  -0.0  0.0  0.23  1.0
  Se  Se3  2  -0.0  0.0  0.94  1.0

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