data_[Mg8N4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.2202]
_cell_length_b [4.2202]
_cell_length_c [10.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mg2NF]
_chemical_formula_sum '[Mg8 N4 F4]'
_cell_volume [181.3113]
_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  0.0000  0.0000  0.2120  1.0
  N  N1  4  0.0000  0.0000  0.0000  1.0
  F  F2  4  0.0000  0.0000  0.5000  1.0
]