data_[Si4As2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6077]
_cell_length_b [3.0981]
_cell_length_c [5.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2AsIr]
_chemical_formula_sum '[Si4 As2 Ir2]'
_cell_volume [131.0797]
_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  0.2415  0.5000  0.8017  1
  As  As1  2  0.0000  0.0000  0.5000  1
  Ir  Ir2  2  0.0000  0.5000  0.0000  1
]