data_[Ca4Co2Re2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  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 [6.8255]
_cell_length_b [5.8173]
_cell_length_c [5.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca2CoReN4]
_chemical_formula_sum '[Ca4 Co2 Re2 N8]'
_cell_volume [223.3324]
_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  0.2499  0.2365  0.5154  1.0
  Co  Co1  2  0.0000  0.7799  0.4958  1.0
  Re  Re2  2  0.0000  0.2101  0.9969  1.0
  N  N3  4  0.2404  0.3610  0.9702  1.0
  N  N4  2  0.0000  0.0338  0.2712  1.0
  N  N5  2  0.0000  0.9836  0.7649  1.0
]