data_[La6Mg2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4070]
_cell_length_b [6.5278]
_cell_length_c [7.2661]
_cell_angle_alpha [85.1406]
_cell_angle_beta [67.4433]
_cell_angle_gamma [80.9295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3MgN]
_chemical_formula_sum '[La6 Mg2 N2]'
_cell_volume [277.0418]
_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
[
  La  La0  1  0.0270  0.1026  0.4765  1.0
  La  La1  1  0.4636  0.2981  0.8651  1.0
  La  La2  1  0.5084  0.3946  0.3737  1.0
  La  La3  1  0.5162  0.8784  0.5831  1.0
  La  La4  1  0.9482  0.0575  0.9759  1.0
  La  La5  1  0.9740  0.5848  0.7499  1.0
  Mg  Mg6  1  0.0272  0.6018  0.2357  1.0
  Mg  Mg7  1  0.4831  0.8270  0.0707  1.0
  N  N8  1  0.2357  0.2210  0.6696  1.0
  N  N9  1  0.7298  0.9543  0.7896  1.0
]