data_[Mg6As2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.9957]
_cell_length_b [5.9957]
_cell_length_c [4.2558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg3AsN]
_chemical_formula_sum '[Mg6 As2 N2]'
_cell_volume [152.9919]
_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
[
  Mg  Mg0  4  0.2293  0.7293  0.0000  1.0
  Mg  Mg1  2  0.0000  0.0000  0.5000  1.0
  As  As2  2  0.0000  0.5000  0.5000  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
]