data_[Cr8Hg4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6926]
_cell_length_b [4.6926]
_cell_length_c [14.2656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cr4Hg2Ir]
_chemical_formula_sum '[Cr8 Hg4 Ir2]'
_cell_volume [314.1357]
_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
[
  Cr  Cr0  4  0.0000  0.0000  0.1803  1
  Cr  Cr1  4  0.0000  0.5000  0.0000  1
  Hg  Hg2  4  0.0000  0.0000  0.3727  1
  Ir  Ir3  2  0.0000  0.0000  0.0000  1
]