data_TaSeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSeN
_chemical_formula_sum   'Ta2 Se2 N2'
_cell_volume   84.88
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.82  0.0  0.1  1.0
  Ta  Ta1  1  0.0  0.82  0.28  1.0
  Se  Se2  1  0.82  0.0  0.96  1.0
  Se  Se3  1  0.0  0.82  0.42  1.0
  N  N4  1  0.82  0.82  0.0  1.0
  N  N5  1  0.0  0.0  0.0  1.0

data_TaSeN
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSeN
_chemical_formula_sum   'Ta4 Se4 N4'
_cell_volume   169.77
_cell_formula_units_Z   4
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
  Ta  Ta0  2  0.0  0.0  0.28  1.0
  Ta  Ta1  2  0.32  0.5  0.1  1.0
  Se  Se2  2  0.0  0.0  0.42  1.0
  Se  Se3  2  0.32  0.5  0.96  1.0
  N  N4  4  0.41  0.41  0.0  1.0

Ta Ta Se Se N N
Ta Ta Se Se N N 0 4 o - o 0 5 + o o 0 2 o o - 1 3 o o o 2 4 o - + 2 5 + o + 