data_[Mg6Mo2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7762]
_cell_length_b [5.8595]
_cell_length_c [5.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Mg3MoN4]
_chemical_formula_sum '[Mg6 Mo2 N8]'
_cell_volume [210.0389]
_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  0.2477  0.8308  0.3573  1.0
  Mg  Mg1  2  0.0000  0.6607  0.8582  1.0
  Mo  Mo2  2  0.0000  0.3291  0.3494  1.0
  N  N3  4  0.2311  0.1770  0.4570  1.0
  N  N4  2  0.0000  0.3264  0.9972  1.0
  N  N5  2  0.0000  0.6355  0.4564  1.0
]