data_[In6Hg3As3]
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 [R3m]
_cell_length_a [4.2300]
_cell_length_b [4.2300]
_cell_length_c [21.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [In2HgAs]
_chemical_formula_sum '[In6 Hg3 As3]'
_cell_volume [334.2740]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0709  1.0
  In  In1  3  0.0000  0.0000  0.2619  1.0
  Hg  Hg2  3  0.0000  0.0000  0.4991  1.0
  As  As3  3  0.0000  0.0000  0.6682  1.0
]