data_KCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.61
_cell_length_c   25.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCN
_chemical_formula_sum   'K1 C1 N1'
_cell_volume   517.62
_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  0.95  0.51  0.34  1.0
  C  C0  1  0.38  0.08  0.34  1.0
  N  N2  1  0.54  0.91  0.34  1.0

K C N 0 1 o o o 0 1 + o o 0 1 + + o 0 2 o - o 0 2 o o o 0 2 + o o 1 2 o - o 
data_KCN
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.49
_cell_length_b   25.23
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   97.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCN
_chemical_formula_sum   'K1 C1 N1'
_cell_volume   517.62
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.95  0.5  0.51  1.0
  C  C1  1  0.38  0.5  0.08  1.0
  N  N2  1  0.54  0.5  0.91  1.0
