data_[Ca5P12Ir19]
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 [P-62m]
_cell_length_a [12.6732]
_cell_length_b [12.6732]
_cell_length_c [3.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca5P12Ir19]
_chemical_formula_sum '[Ca5 P12 Ir19]'
_cell_volume [555.4278]
_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  3  0.0000  0.1826  0.5000  1
  Ca  Ca1  2  0.3333  0.6667  0.0000  1
  P  P2  6  0.1733  0.6888  0.5000  1
  P  P3  3  0.0000  0.3578  0.0000  1
  P  P4  3  0.0000  0.8196  0.0000  1
  Ir  Ir5  6  0.1305  0.4919  0.5000  1
  Ir  Ir6  6  0.1807  0.8026  0.0000  1
  Ir  Ir7  3  0.0000  0.5386  0.0000  1
  Ir  Ir8  3  0.0000  0.7126  0.5000  1
  Ir  Ir9  1  0.0000  0.0000  0.0000  1
]