data_[Ca8P8Ir4]
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 [C2/m]
_cell_length_a [10.9231]
_cell_length_b [3.9577]
_cell_length_c [10.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2P2Ir]
_chemical_formula_sum '[Ca8 P8 Ir4]'
_cell_volume [422.8451]
_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  0.0918  0.0000  0.9042  1.0
  Ca  Ca1  4  0.1997  0.5000  0.6445  1.0
  P  P2  4  0.0354  0.0000  0.4114  1.0
  P  P3  4  0.1499  0.5000  0.1410  1.0
  Ir  Ir4  4  0.0695  0.5000  0.3199  1.0
]