data_[Mg8P4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.7837]
_cell_length_b [5.6935]
_cell_length_c [4.7612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2PN3]
_chemical_formula_sum '[Mg8 P4 N12]'
_cell_volume [265.2170]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  8  0.1631  0.3339  0.9723  1.0
  P  P1  4  0.0000  0.1617  0.4913  1.0
  N  N2  8  0.1405  0.3029  0.4197  1.0
  N  N3  4  0.0000  0.1095  0.8446  1.0
]