data_[Ca4Re4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2542]
_cell_length_b [7.3519]
_cell_length_c [5.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaReN3]
_chemical_formula_sum '[Ca4 Re4 N12]'
_cell_volume [262.2819]
_cell_formula_units_Z [4]
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  4  0.0633  0.2558  0.2278  1
  Re  Re1  2  0.0416  0.0000  0.7124  1
  Re  Re2  2  0.1503  0.5000  0.8385  1
  N  N3  4  0.1624  0.2254  0.9132  1
  N  N4  2  0.2866  0.5000  0.6726  1
  N  N5  2  0.3323  0.0000  0.5357  1
  N  N6  2  0.3449  0.0000  0.7720  1
  N  N7  2  0.3945  0.5000  0.2949  1
]