data_[Ca2P4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1329]
_cell_length_b [4.1329]
_cell_length_c [9.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ca(PIr)2]
_chemical_formula_sum '[Ca2 P4 Ir4]'
_cell_volume [164.4711]
_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  0.0000  0.5000  0.2598  1.0
  P  P1  2  0.0000  0.0000  0.5000  1.0
  P  P2  2  0.0000  0.5000  0.8622  1.0
  Ir  Ir3  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir4  2  0.0000  0.5000  0.6177  1.0
]