data_[Ba6Re2N8]
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 [Pmn2_1]
_cell_length_a [8.1946]
_cell_length_b [7.5308]
_cell_length_c [6.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba3ReN4]
_chemical_formula_sum '[Ba6 Re2 N8]'
_cell_volume [373.7593]
_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  0.2424  0.3443  0.9657  1.0
  Ba  Ba1  2  0.0000  0.1255  0.4726  1.0
  Re  Re2  2  0.0000  0.8302  0.0062  1.0
  N  N3  4  0.1877  0.7190  0.9078  1.0
  N  N4  2  0.0000  0.0732  0.9490  1.0
  N  N5  2  0.0000  0.8098  0.3097  1.0
]