data_KYB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.48
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   98.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYB2
_chemical_formula_sum   'K1 Y1 B2'
_cell_volume   85.25
_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  0.0  1.0
  Y  Y3  1  0.5  0.0  0.28  1.0
  B  B0  1  0.3  0.74  0.18  1.0
  B  B1  1  0.44  0.74  0.37  1.0

data_KYB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.74
_cell_length_c   6.63
_cell_angle_alpha   98.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYB2
_chemical_formula_sum   'K1 Y1 B2'
_cell_volume   85.25
_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  0.0  1.0
  Y  Y1  1  0.0  0.5  0.72  1.0
  B  B2  1  0.26  0.56  0.63  1.0
  B  B3  1  0.26  0.7  0.82  1.0

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