data_[Ca9Mn3Nb9N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2445]
_cell_length_b [6.2445]
_cell_length_c [16.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3MnNb3N8]
_chemical_formula_sum '[Ca9 Mn3 Nb9 N24]'
_cell_volume [567.9930]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  9  0.0000  0.5000  0.5000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  9  0.0000  0.5000  0.0000  1.0
  N  N3  18  0.0074  0.5037  0.7330  1.0
  N  N4  6  0.0000  0.0000  0.2605  1.0
]