data_[Ca2Mg2Nb2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8706]
_cell_length_b [3.1572]
_cell_length_c [7.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaMgNbN3]
_chemical_formula_sum '[Ca2 Mg2 Nb2 N6]'
_cell_volume [147.5101]
_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
[
  Ca  Ca0  2  0.4015  0.2500  0.6699  1.0
  Mg  Mg1  2  0.2339  0.7500  0.9995  1.0
  Nb  Nb2  2  0.1133  0.2500  0.3096  1.0
  N  N3  2  0.0712  0.2500  0.8287  1.0
  N  N4  2  0.2234  0.7500  0.4713  1.0
  N  N5  2  0.3741  0.2500  0.1664  1.0
]