data_[Mg4Pa8Cu4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4273]
_cell_length_b [12.7948]
_cell_length_c [9.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgPa2CuN5]
_chemical_formula_sum '[Mg4 Pa8 Cu4 N20]'
_cell_volume [434.5971]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.0000  0.2044  0.9971  1
  Pa  Pa1  4  0.0000  0.1008  0.6778  1
  Pa  Pa2  4  0.0000  0.1497  0.2915  1
  Cu  Cu3  4  0.0000  0.4723  0.4576  1
  N  N4  4  0.0000  0.0562  0.0819  1
  N  N5  4  0.0000  0.2757  0.6754  1
  N  N6  4  0.0000  0.3267  0.3631  1
  N  N7  4  0.0000  0.3727  0.0058  1
  N  N8  4  0.0000  0.4818  0.7736  1
]