data_[Zr6Mn4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6906]
_cell_length_b [3.7626]
_cell_length_c [3.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(MnN3)2]
_chemical_formula_sum '[Zr6 Mn4 N12]'
_cell_volume [247.3099]
_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
[
  Zr  Zr0  4  0.1756  0.0000  0.0791  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Mn  Mn2  4  0.1030  0.5000  0.5707  1
  N  N3  4  0.0806  0.5000  0.0619  1
  N  N4  4  0.0886  0.0000  0.5428  1
  N  N5  4  0.2057  0.5000  0.7700  1
]