data_ZrMnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   37.34
_cell_angle_beta   37.34
_cell_angle_gamma   37.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnN2
_chemical_formula_sum   'Zr1 Mn1 N2'
_cell_volume   40.59
_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  0.93  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  N  N2  1  0.0  0.0  0.59  1.0
  N  N3  1  0.0  0.0  0.27  1.0

data_ZrMnN2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   3.18
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnN2
_chemical_formula_sum   'Zr2 Mn2 N4'
_cell_volume   81.17
_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
  Zr  Zr0  2  -0.0  0.0  0.07  1.0
  Mn  Mn1  2  -0.0  0.0  0.0  1.0
  N  N2  2  -0.0  0.0  0.41  1.0
  N  N3  2  0.0  0.0  0.73  1.0

Zr Mn N N
Zr Mn N N 0 1 o o + 0 2 o o o 1 3 o o o 2 3 o o o 