data_[Lu8Si8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3750]
_cell_length_b [4.1721]
_cell_length_c [9.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2Si2Ir]
_chemical_formula_sum '[Lu8 Si8 Ir4]'
_cell_volume [373.7235]
_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
[
  Lu  Lu0  4  0.0050  0.0000  0.6774  1.0
  Lu  Lu1  4  0.1841  0.0000  0.1088  1.0
  Si  Si2  4  0.0148  0.5000  0.8790  1.0
  Si  Si3  4  0.1381  0.5000  0.5653  1.0
  Ir  Ir4  4  0.2264  0.5000  0.3694  1.0
]