data_[Ca2Mg6Ta4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  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 [14.2833]
_cell_length_b [3.1352]
_cell_length_c [6.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMg3(TaN3)2]
_chemical_formula_sum '[Ca2 Mg6 Ta4 N12]'
_cell_volume [276.3033]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.0000  1.0
  Mg  Mg1  4  0.1738  0.0000  0.8379  1.0
  Mg  Mg2  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta3  4  0.1581  0.0000  0.3373  1.0
  N  N4  4  0.0195  0.0000  0.2793  1.0
  N  N5  4  0.1721  0.5000  0.1100  1.0
  N  N6  4  0.1723  0.5000  0.5755  1.0
]