data_KAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlB2
_chemical_formula_sum   'K1 Al1 B2'
_cell_volume   49.18
_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  K3  1  0.0  0.0  0.24  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.91  0.0  0.02  1.0
  B  B2  1  0.91  0.0  0.47  1.0

data_KAlB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KAlB2
_chemical_formula_sum   'K1 Al1 B2'
_cell_volume   49.23
_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  0.24  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.91  0.0  0.02  1.0
  B  B3  1  0.91  0.0  0.47  1.0

K Al B B
K Al B B 0 2 - o o 0 3 - o o 0 1 o o o 1 2 - o o 