data_[Si4P8Ir2]
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 [C2/m]
_cell_length_a [6.5430]
_cell_length_b [7.3570]
_cell_length_c [5.5791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2P4Ir]
_chemical_formula_sum '[Si4 P8 Ir2]'
_cell_volume [235.1255]
_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  4  0.0868  0.5000  0.8608  1
  P  P1  8  0.0642  0.2256  0.3433  1
  Ir  Ir2  2  0.0000  0.0000  0.0000  1
]