data_Ca4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21
_cell_length_b   3.48
_cell_length_c   15.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4IrN4
_chemical_formula_sum   'Ca16 Ir4 N16'
_cell_volume   617.86
_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  1  0.91  0.87  0.49  1.0
  Ca  Ca1  1  0.52  0.87  0.43  1.0
  Ca  Ca2  1  0.3  0.61  0.34  1.0
  Ca  Ca3  1  0.69  0.61  0.41  1.0
  Ca  Ca4  1  0.3  0.87  0.41  1.0
  Ca  Ca5  1  0.69  0.87  0.5  1.0
  Ca  Ca6  1  0.91  0.61  0.42  1.0
  Ca  Ca7  1  0.52  0.61  0.33  1.0
  Ca  Ca8  1  0.17  0.87  0.2  1.0
  Ca  Ca9  1  0.77  0.87  0.55  1.0
  Ca  Ca10  1  0.04  0.61  0.64  1.0
  Ca  Ca11  1  0.44  0.61  0.28  1.0
  Ca  Ca12  1  0.29  0.87  0.1  1.0
  Ca  Ca13  1  0.9  0.87  0.65  1.0
  Ca  Ca14  1  0.92  0.61  0.73  1.0
  Ca  Ca15  1  0.31  0.61  0.18  1.0
  Ir  Ir16  1  0.6  0.87  0.55  1.0
  Ir  Ir17  1  0.21  0.87  0.36  1.0
  Ir  Ir18  1  0.61  0.61  0.28  1.0
  Ir  Ir19  1  0.01  0.61  0.47  1.0
  N  N20  1  0.81  0.87  0.17  1.0
  N  N21  1  0.21  0.87  0.75  1.0
  N  N22  1  0.4  0.61  0.66  1.0
  N  N23  1  0.01  0.61  0.09  1.0
  N  N24  1  0.82  0.87  0.83  1.0
  N  N25  1  0.43  0.87  0.92  1.0
  N  N26  1  0.39  0.61  0.01  1.0
  N  N27  1  0.78  0.61  0.91  1.0
  N  N28  1  0.18  0.87  0.77  1.0
  N  N29  1  0.57  0.87  0.98  1.0
  N  N30  1  0.04  0.61  0.06  1.0
  N  N31  1  0.64  0.61  0.85  1.0
  N  N32  1  0.13  0.87  0.28  1.0
  N  N33  1  0.53  0.87  0.64  1.0
  N  N34  1  0.08  0.61  0.56  1.0
  N  N35  1  0.68  0.61  0.19  1.0

data_Ca4IrN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.48
_cell_length_b   11.21
_cell_length_c   15.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca4IrN4
_chemical_formula_sum   'Ca16 Ir4 N16'
_cell_volume   617.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.13  0.09  0.59  1.0
  Ca  Ca1  2  0.13  0.17  0.64  1.0
  Ca  Ca2  2  0.13  0.29  0.73  1.0
  Ca  Ca3  2  0.13  0.31  0.57  1.0
  Ca  Ca4  2  0.13  0.56  0.28  1.0
  Ca  Ca5  2  0.13  0.69  0.18  1.0
  Ca  Ca6  2  0.13  0.69  0.5  1.0
  Ca  Ca7  2  0.13  0.91  0.51  1.0
  Ir  Ir8  2  0.13  0.6  0.45  1.0
  Ir  Ir9  2  0.13  0.99  0.64  1.0
  N  N10  2  0.13  0.21  0.25  1.0
  N  N11  2  0.13  0.22  0.91  1.0
  N  N12  2  0.13  0.53  0.36  1.0
  N  N13  2  0.13  0.57  0.85  1.0
  N  N14  2  0.13  0.6  0.83  1.0
  N  N15  2  0.13  0.82  0.01  1.0
  N  N16  2  0.13  0.92  0.72  1.0
  N  N17  2  0.13  0.96  0.06  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ir Ir Ir Ir N N N N N N N N N N N N N N N N