data_[Ca4Re4N10]
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 [C2/m]
_cell_length_a [11.4268]
_cell_length_b [3.8573]
_cell_length_c [5.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Re2N5]
_chemical_formula_sum '[Ca4 Re4 N10]'
_cell_volume [255.5351]
_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  0.1131  0.5000  0.3182  1.0
  Re  Re1  4  0.1417  0.0000  0.8676  1.0
  N  N2  4  0.1458  0.0000  0.5684  1.0
  N  N3  4  0.1825  0.5000  0.9684  1.0
  N  N4  2  0.0000  0.0000  0.0000  1.0
]