data_KCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.84
_cell_angle_alpha   97.28
_cell_angle_beta   97.28
_cell_angle_gamma   32.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2B
_chemical_formula_sum   'K1 Cr2 B1'
_cell_volume   58.56
_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  0.23  0.0  0.37  1.0
  Cr  Cr1  1  0.49  0.0  0.78  1.0
  Cr  Cr2  1  0.85  0.0  0.66  1.0
  B  B0  1  0.68  0.0  0.17  1.0

data_KCr2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.76
_cell_length_c   4.84
_cell_angle_alpha   97.28
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2B
_chemical_formula_sum   'K1 Cr2 B1'
_cell_volume   58.56
_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  0.77  0.63  1.0
  Cr  Cr1  1  0.0  0.15  0.34  1.0
  Cr  Cr2  1  0.0  0.51  0.22  1.0
  B  B3  1  0.0  0.32  0.83  1.0

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