data_[Ca2Pa2Si2N8]
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
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6330]
_cell_length_b [5.4074]
_cell_length_c [6.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPaSiN4]
_chemical_formula_sum '[Ca2 Pa2 Si2 N8]'
_cell_volume [198.3839]
_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  2  0.3065  0.2500  0.0812  1
  Pa  Pa1  2  0.2250  0.2500  0.5555  1
  Si  Si2  2  0.2477  0.7500  0.3142  1
  N  N3  4  0.0401  0.5064  0.2906  1
  N  N4  2  0.4411  0.7500  0.5682  1
  N  N5  2  0.4514  0.7500  0.1640  1
]