data_[In6Ag2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.7988]
_cell_length_b [3.1679]
_cell_length_c [12.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In3AgHg6]
_chemical_formula_sum '[In6 Ag2 Hg12]'
_cell_volume [512.6988]
_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  2  0.0421  0.7500  0.8693  1.0
  In  In1  2  0.2539  0.2500  0.8136  1.0
  In  In2  2  0.2707  0.7500  0.5679  1.0
  Ag  Ag3  2  0.3412  0.7500  0.2265  1.0
  Hg  Hg4  2  0.0614  0.2500  0.6080  1.0
  Hg  Hg5  2  0.1511  0.7500  0.3181  1.0
  Hg  Hg6  2  0.1787  0.2500  0.0702  1.0
  Hg  Hg7  2  0.3939  0.7500  0.0171  1.0
  Hg  Hg8  2  0.4104  0.2500  0.4247  1.0
  Hg  Hg9  2  0.4556  0.7500  0.7552  1.0
]