data_[Si3P3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9295]
_cell_length_b [4.9476]
_cell_length_c [5.5081]
_cell_angle_alpha [108.7060]
_cell_angle_beta [107.9108]
_cell_angle_gamma [95.3586]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P3Ir]
_chemical_formula_sum '[Si3 P3 Ir1]'
_cell_volume [118.2965]
_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
[
  Si  Si0  1  0.2893  0.8433  0.8425  1.0
  Si  Si1  1  0.4133  0.4020  0.6389  1.0
  Si  Si2  1  0.5942  0.5905  0.3640  1.0
  P  P3  1  0.1587  0.7063  0.1550  1.0
  P  P4  1  0.7070  0.1604  0.1500  1.0
  P  P5  1  0.8456  0.2930  0.8496  1.0
  Ir  Ir6  1  0.9977  0.9987  0.5000  1.0
]