data_KLiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   135.59
_cell_angle_beta   135.59
_cell_angle_gamma   64.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiB2
_chemical_formula_sum   'K1 Li1 B2'
_cell_volume   62.73
_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  K2  1  0.0  0.0  0.28  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.91  0.0  0.14  1.0
  B  B1  1  0.0  0.91  0.14  1.0

data_KLiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   122.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLiB2
_chemical_formula_sum   'K2 Li2 B4'
_cell_volume   125.46
_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  0.28  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.04  0.04  0.23  1.0

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