data_Ce3(TaN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15
_cell_length_b   10.15
_cell_length_c   10.15
_cell_angle_alpha   157.02
_cell_angle_beta   157.02
_cell_angle_gamma   32.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3(TaN3)2
_chemical_formula_sum   'Ce3 Ta2 N6'
_cell_volume   159.48
_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
  Ce  Ce0  1  0.0  0.0  0.0  1.0
  Ce  Ce1  1  0.0  0.0  0.53  1.0
  Ce  Ce2  1  0.0  0.0  0.96  1.0
  Ta  Ta3  1  0.0  0.0  0.68  1.0
  Ta  Ta4  1  0.0  0.0  0.81  1.0
  N  N5  1  0.02  0.0  0.63  1.0
  N  N6  1  0.0  0.02  0.63  1.0
  N  N7  1  0.0  0.0  0.66  1.0
  N  N8  1  0.0  0.0  0.83  1.0
  N  N9  1  0.02  0.0  0.11  1.0
  N  N10  1  0.0  0.02  0.11  1.0

data_Ce3(TaN3)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   10.15
_cell_angle_alpha   90.0
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ce3(TaN3)2
_chemical_formula_sum   'Ce6 Ta4 N12'
_cell_volume   318.96
_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
  Ce  Ce0  2  0.0  0.0  0.0  1.0
  Ce  Ce1  2  0.03  0.5  0.53  1.0
  Ce  Ce2  2  0.46  0.5  0.96  1.0
  Ta  Ta3  2  0.18  0.5  0.68  1.0
  Ta  Ta4  2  0.31  0.5  0.81  1.0
  N  N5  4  0.1  0.01  0.09  1.0
  N  N6  4  0.12  0.49  0.61  1.0
  N  N7  2  0.16  0.5  0.66  1.0
  N  N8  2  0.33  0.5  0.83  1.0

Ce Ce Ce Ta Ta N N N N N N
Ce Ce Ce Ta Ta N N N N N N 0 2 o o - 1 6 o o o 1 5 o o o 3 7 o o o 4 8 o o o 5 6 o o o 9 10 o o o 