data_[In2Hg6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2858]
_cell_length_b [4.1012]
_cell_length_c [20.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In(HgAs)3]
_chemical_formula_sum '[In2 Hg6 As6]'
_cell_volume [1090.4244]
_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  0.4918  0.5000  0.6352  1
  Hg  Hg1  2  0.0302  0.0000  0.4691  1
  Hg  Hg2  2  0.2569  0.5000  0.4730  1
  Hg  Hg3  2  0.3155  0.0000  0.5914  1
  As  As4  2  0.0908  0.5000  0.5530  1
  As  As5  2  0.3128  0.0000  0.3935  1
  As  As6  2  0.4878  0.0000  0.3848  1
]