data_[Ba8Mn8N16]
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 [Cmce]
_cell_length_a [5.8418]
_cell_length_b [11.4695]
_cell_length_c [7.7882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaMnN2]
_chemical_formula_sum '[Ba8 Mn8 N16]'
_cell_volume [521.8308]
_cell_formula_units_Z [8]
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  8  0.0000  0.1560  0.4421  1.0
  Mn  Mn1  8  0.0000  0.0492  0.8662  1.0
  N  N2  8  0.0000  0.1112  0.0842  1.0
  N  N3  8  0.2500  0.0835  0.7500  1.0
]