data_[Mg4Sc2Ta6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3323]
_cell_length_b [9.2411]
_cell_length_c [5.5089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Sc(TaN2)3]
_chemical_formula_sum '[Mg4 Sc2 Ta6 N12]'
_cell_volume [256.9551]
_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  0.3340  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Ta  Ta2  4  0.0000  0.1731  0.5000  1.0
  Ta  Ta3  2  0.0000  0.5000  0.5000  1.0
  N  N4  8  0.2479  0.3312  0.7481  1.0
  N  N5  4  0.2500  0.0000  0.7392  1.0
]