data_KLi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   8.43
_cell_angle_alpha   158.46
_cell_angle_beta   151.44
_cell_angle_gamma   36.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Be
_chemical_formula_sum   'K1 Li2 Be1'
_cell_volume   105.15
_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  0.08  0.8  1.0
  Li  Li2  1  0.0  0.0  0.74  1.0
  Li  Li3  1  0.58  0.0  0.75  1.0
  Be  Be0  1  0.0  0.0  0.79  1.0

data_KLi2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.16
_cell_length_c   8.43
_cell_angle_alpha   104.28
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Be
_chemical_formula_sum   'K1 Li2 Be1'
_cell_volume   105.15
_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  0.2  0.28  0.28  1.0
  Li  Li1  1  0.26  0.26  0.26  1.0
  Li  Li2  1  0.82  0.25  0.82  1.0
  Be  Be3  1  0.21  0.21  0.21  1.0

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