data_KCrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   151.43
_cell_angle_beta   151.43
_cell_angle_gamma   40.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrB
_chemical_formula_sum   'K1 Cr1 B1'
_cell_volume   51.57
_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  0.67  1.0
  Cr  Cr1  1  0.0  0.0  0.68  1.0
  B  B0  1  0.0  0.0  0.06  1.0

data_KCrB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   110.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCrB
_chemical_formula_sum   'K2 Cr2 B2'
_cell_volume   103.15
_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  0.33  1.0
  Cr  Cr1  2  0.0  0.0  0.32  1.0
  B  B2  2  0.0  0.0  0.94  1.0

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