data_[Ba8Re8N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.1374]
_cell_length_b [12.6552]
_cell_length_c [5.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaReN3]
_chemical_formula_sum '[Ba8 Re8 N24]'
_cell_volume [776.9121]
_cell_formula_units_Z [8]
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  8  0.0000  0.1445  0.2929  1.0
  Re  Re1  8  0.2500  0.0842  0.7500  1.0
  N  N2  16  0.1334  0.1646  0.8629  1.0
  N  N3  8  0.1763  0.0000  0.5000  1.0
]