data_ZrTa2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2N3
_chemical_formula_sum   'Zr1 Ta2 N3'
_cell_volume   72.13
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.64  0.53  0.49  1.0
  Ta  Ta2  1  0.0  0.05  0.49  1.0
  N  N3  1  0.32  0.29  0.0  1.0
  N  N4  1  0.64  0.0  0.0  1.0
  N  N5  1  0.68  0.29  0.0  1.0

data_ZrTa2N3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.28
_cell_length_b   2.98
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTa2N3
_chemical_formula_sum   'Zr1 Ta2 N3'
_cell_volume   72.13
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.5  0.05  1.0
  Ta  Ta2  1  0.64  0.5  0.53  1.0
  N  N3  1  0.32  0.0  0.29  1.0
  N  N4  1  0.64  0.0  0.0  1.0
  N  N5  1  0.68  0.0  0.29  1.0

Zr Ta Ta N N N