data_BaZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrN2
_chemical_formula_sum   'Ba2 Zr2 N4'
_cell_volume   150.01
_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
  Ba  Ba6  1  0.0  0.1  0.54  1.0
  Ba  Ba7  1  0.1  0.0  0.95  1.0
  Zr  Zr4  1  0.1  0.0  0.75  1.0
  Zr  Zr5  1  0.0  0.1  0.74  1.0
  N  N0  1  0.0  0.1  0.75  1.0
  N  N1  1  0.1  0.0  0.73  1.0
  N  N2  1  0.0  0.0  0.0  1.0
  N  N3  1  0.1  0.1  0.0  1.0

data_BaZrN2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZrN2
_chemical_formula_sum   'Ba4 Zr4 N8'
_cell_volume   300.03
_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
  Ba  Ba0  2  0.0  0.0  0.54  1.0
  Ba  Ba1  2  0.1  0.0  0.95  1.0
  Zr  Zr2  2  0.0  0.0  0.74  1.0
  Zr  Zr3  2  0.1  0.0  0.75  1.0
  N  N4  4  0.05  0.05  0.0  1.0
  N  N5  2  0.0  0.0  0.75  1.0
  N  N6  2  0.1  0.0  0.73  1.0

Ba Ba Zr Zr N N N N