data_HfTaCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   33.42
_cell_angle_beta   33.42
_cell_angle_gamma   33.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaCN
_chemical_formula_sum   'Hf1 Ta1 C1 N1'
_cell_volume   46.28
_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
  Hf  Hf0  1  0.0  0.0  0.97  1.0
  Ta  Ta1  1  0.0  0.0  0.73  1.0
  C  C2  1  0.0  0.0  0.04  1.0
  N  N3  1  0.0  0.0  0.83  1.0

data_HfTaCN
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   3.19
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaCN
_chemical_formula_sum   'Hf2 Ta2 C2 N2'
_cell_volume   92.56
_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
  Hf  Hf0  2  -0.0  0.0  0.03  1.0
  Ta  Ta1  2  -0.0  0.0  0.27  1.0
  C  C2  2  -0.0  0.0  0.96  1.0
  N  N3  2  -0.0  0.0  0.17  1.0

Hf Ta C N
Hf Ta C N 0 2 o o + 1 3 o o o 