data_NaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   127.07
_cell_angle_beta   94.56
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCN
_chemical_formula_sum   'Na1 C1 N1'
_cell_volume   49.93
_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
  Na  Na0  1  0.84  0.0  0.06  1.0
  C  C1  1  0.0  0.0  0.98  1.0
  N  N2  1  0.0  0.0  0.8  1.0

data_NaCN
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   71.47
_cell_angle_beta   63.53
_cell_angle_gamma   63.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCN
_chemical_formula_sum   'Na1 C1 N1'
_cell_volume   49.93
_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
  Na  Na0  1  0.84  0.16  0.94  1.0
  C  C1  1  0.0  0.0  0.02  1.0
  N  N2  1  0.0  0.0  0.2  1.0

Na C N
Na C N 0 1 + o - 1 2 o o o 