data_KNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2B
_chemical_formula_sum   'K1 Ni2 B1'
_cell_volume   60.05
_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  K1  1  0.44  0.44  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.68  1.0
  Ni  Ni3  1  0.44  0.44  0.3  1.0
  B  B0  1  0.0  0.0  0.59  1.0

data_KNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNi2B
_chemical_formula_sum   'K2 Ni4 B2'
_cell_volume   120.1
_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  0.44  0.0  0.27  1.0
  Ni  Ni1  2  0.0  0.0  0.68  1.0
  Ni  Ni2  2  0.44  0.0  0.3  1.0
  B  B3  2  0.0  0.0  0.59  1.0

K Ni Ni B
K Ni Ni B 0 2 o o o 1 3 o o o 