data_[Si6P4Ir2]
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 [5.1447]
_cell_length_b [5.5338]
_cell_length_c [7.6071]
_cell_angle_alpha [94.8635]
_cell_angle_beta [93.4519]
_cell_angle_gamma [109.3061]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P2Ir]
_chemical_formula_sum '[Si6 P4 Ir2]'
_cell_volume [202.7602]
_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
[
  Si  Si0  1  0.0590  0.4617  0.4052  1.0
  Si  Si1  1  0.2057  0.7317  0.8074  1.0
  Si  Si2  1  0.3464  0.0155  0.2208  1.0
  Si  Si3  1  0.5608  0.3471  0.6661  1.0
  Si  Si4  1  0.6417  0.9829  0.7513  1.0
  Si  Si5  1  0.6793  0.6054  0.0753  1.0
  P  P6  1  0.1825  0.1227  0.4791  1.0
  P  P7  1  0.2955  0.3840  0.8912  1.0
  P  P8  1  0.4974  0.6994  0.3319  1.0
  P  P9  1  0.7869  0.2560  0.1522  1.0
  Ir  Ir10  1  0.8662  0.7365  0.5802  1.0
  Ir  Ir11  1  0.9911  0.9826  0.9769  1.0
]