data_[Ca6Re4N12]
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 [I4/mmm]
_cell_length_a [3.8985]
_cell_length_b [3.8985]
_cell_length_c [19.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca3(ReN3)2]
_chemical_formula_sum '[Ca6 Re4 N12]'
_cell_volume [294.9276]
_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  4  0.0000  0.0000  0.1795  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Re  Re2  4  0.0000  0.0000  0.3971  1.0
  N  N3  8  0.0000  0.5000  0.0853  1.0
  N  N4  4  0.0000  0.0000  0.3030  1.0
]