data_[Ba8Mn2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4470]
_cell_length_b [7.3875]
_cell_length_c [9.4228]
_cell_angle_alpha [104.8376]
_cell_angle_beta [93.7835]
_cell_angle_gamma [96.0435]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba4MnN4]
_chemical_formula_sum '[Ba8 Mn2 N8]'
_cell_volume [429.3867]
_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  Ba0  2  0.2335  0.4258  0.4290  1.0
  Ba  Ba1  2  0.2401  0.5198  0.8933  1.0
  Ba  Ba2  2  0.2433  0.1030  0.0894  1.0
  Ba  Ba3  2  0.2649  0.0273  0.6277  1.0
  Mn  Mn4  2  0.2004  0.7739  0.2611  1.0
  N  N5  2  0.0327  0.6981  0.3802  1.0
  N  N6  2  0.0482  0.7729  0.0979  1.0
  N  N7  2  0.3097  0.0091  0.3414  1.0
  N  N8  2  0.3953  0.6261  0.2209  1.0
]