data_[Ca14Mg4N12]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1398]
_cell_length_b [12.6767]
_cell_length_c [6.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca7Mg2N6]
_chemical_formula_sum '[Ca14 Mg4 N12]'
_cell_volume [498.0744]
_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  8  0.1502  0.1726  0.8250  1.0
  Ca  Ca1  4  0.0000  0.3775  0.5000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.0000  1.0
  Mg  Mg3  4  0.1211  0.0000  0.3265  1.0
  N  N4  8  0.2400  0.1450  0.1965  1.0
  N  N5  4  0.2446  0.0000  0.6598  1.0
]