data_[Mg4Ta4Ti2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3065]
_cell_length_b [9.2554]
_cell_length_c [5.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Ta2TiN6]
_chemical_formula_sum '[Mg4 Ta4 Ti2 N12]'
_cell_volume [250.9073]
_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  0.0000  0.1655  0.0000  1.0
  Ta  Ta1  4  0.0000  0.3356  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  N  N3  8  0.2328  0.1728  0.7228  1.0
  N  N4  4  0.2500  0.0000  0.2826  1.0
]