data_[Ca2Ac2Re2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9471]
_cell_length_b [6.0042]
_cell_length_c [7.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAcReN4]
_chemical_formula_sum '[Ca2 Ac2 Re2 N8]'
_cell_volume [241.0089]
_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  2  0.1863  0.2500  0.5220  1
  Ac  Ac1  2  0.2775  0.2500  0.0614  1
  Re  Re2  2  0.2599  0.7500  0.3155  1
  N  N3  4  0.0545  0.5107  0.2486  1
  N  N4  2  0.4327  0.7500  0.5755  1
  N  N5  2  0.4606  0.7500  0.1664  1
]