data_[In12Cu2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7218]
_cell_length_b [6.9644]
_cell_length_c [6.9169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In6CuHg2]
_chemical_formula_sum '[In12 Cu2 Hg4]'
_cell_volume [467.2477]
_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
[
  In  In0  8  0.0064  0.2355  0.7768  1
  In  In1  4  0.2254  0.0000  0.4919  1
  Cu  Cu2  2  0.0000  0.5000  0.5000  1
  Hg  Hg3  4  0.2390  0.5000  0.0084  1
]