data_[Ca2Pa1Ir1N4]
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
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.4831]
_cell_length_b [3.4970]
_cell_length_c [5.9585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2PaIrN4]
_chemical_formula_sum '[Ca2 Pa1 Ir1 N4]'
_cell_volume [107.8069]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Pa  Pa2  1  0.5000  0.5000  0.0000  1
  Ir  Ir3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.2249  0.5000  0.2110  1
  N  N5  2  0.2593  0.0000  0.7758  1
]