data_[Pa2Co1Re1N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  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 [P4mm]
_cell_length_a [5.3635]
_cell_length_b [5.3635]
_cell_length_c [4.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Pa2CoReN6]
_chemical_formula_sum '[Pa2 Co1 Re1 N6]'
_cell_volume [121.7642]
_cell_formula_units_Z [1]
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
[
  Pa  Pa0  2  0.0000  0.5000  0.0153  1
  Co  Co1  1  0.5000  0.5000  0.6537  1
  Re  Re2  1  0.0000  0.0000  0.5969  1
  N  N3  4  0.2511  0.2511  0.7062  1
  N  N4  1  0.0000  0.0000  0.1591  1
  N  N5  1  0.5000  0.5000  0.1815  1
]