data_[Ca4Pa4Mo8N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pa  1.5000  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4064]
_cell_length_b [9.9185]
_cell_length_c [5.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaPa(MoN3)2]
_chemical_formula_sum '[Ca4 Pa4 Mo8 N24]'
_cell_volume [592.7321]
_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
[
  Ca  Ca0  4  0.0000  0.0867  0.7500  1
  Pa  Pa1  4  0.0000  0.2976  0.2500  1
  Mo  Mo2  8  0.2013  0.4080  0.7825  1
  N  N3  8  0.1169  0.1179  0.1555  1
  N  N4  8  0.1177  0.2664  0.6118  1
  N  N5  8  0.1457  0.4423  0.0706  1
]