data_[Ba4Zr2Re4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6570]
_cell_length_b [6.1057]
_cell_length_c [7.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Zr(ReN3)2]
_chemical_formula_sum '[Ba4 Zr2 Re4 N12]'
_cell_volume [384.8599]
_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
[
  Ba  Ba0  4  0.2168  0.5000  0.1886  1.0
  Zr  Zr1  2  0.0000  0.5000  0.5000  1.0
  Re  Re2  4  0.0489  0.0000  0.2077  1.0
  N  N3  8  0.0299  0.2469  0.7471  1.0
  N  N4  4  0.2479  0.5000  0.6522  1.0
]