data_[Mg4Zr6Ta2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  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 [5.5375]
_cell_length_b [9.5724]
_cell_length_c [5.4922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Zr3TaN6]
_chemical_formula_sum '[Mg4 Zr6 Ta2 N12]'
_cell_volume [274.1656]
_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  0.3337  0.0000  1
  Zr  Zr1  4  0.0000  0.1712  0.5000  1
  Zr  Zr2  2  0.0000  0.5000  0.5000  1
  Ta  Ta3  2  0.0000  0.0000  0.0000  1
  N  N4  8  0.2429  0.1635  0.2378  1
  N  N5  4  0.2446  0.0000  0.7553  1
]