data_KGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   146.1
_cell_angle_beta   107.41
_cell_angle_gamma   82.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaB2
_chemical_formula_sum   'K1 Ga1 B2'
_cell_volume   80.97
_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  0.77  1.0
  Ga  Ga2  1  0.0  0.19  0.68  1.0
  B  B0  1  0.0  0.19  0.89  1.0
  B  B1  1  0.0  0.0  0.8  1.0

data_KGaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   72.59
_cell_angle_beta   73.05
_cell_angle_gamma   73.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaB2
_chemical_formula_sum   'K1 Ga1 B2'
_cell_volume   80.97
_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  0.77  1.0
  Ga  Ga1  1  0.19  0.0  0.49  1.0
  B  B2  1  0.0  -0.0  0.8  1.0
  B  B3  1  0.19  0.0  0.7  1.0

K Ga B B
K Ga B B 0 3 o o o 0 2 o o o 1 2 o o o 2 3 o o o 