data_[Ba2Hg2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9445]
_cell_length_b [7.3747]
_cell_length_c [8.9027]
_cell_angle_alpha [91.8930]
_cell_angle_beta [108.4483]
_cell_angle_gamma [110.2087]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaHgTe3]
_chemical_formula_sum '[Ba2 Hg2 Te6]'
_cell_volume [400.6615]
_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
[
  Ba  Ba0  1  0.6648  0.7108  0.8132  1.0
  Ba  Ba1  1  0.8588  0.3407  0.4460  1.0
  Hg  Hg2  1  0.1770  0.9695  0.2009  1.0
  Hg  Hg3  1  0.2686  0.0126  0.6684  1.0
  Te  Te4  1  0.0695  0.1931  0.9528  1.0
  Te  Te5  1  0.1533  0.6900  0.8025  1.0
  Te  Te6  1  0.3584  0.3059  0.4974  1.0
  Te  Te7  1  0.5227  0.8470  0.3813  1.0
  Te  Te8  1  0.7454  0.6881  0.2190  1.0
  Te  Te9  1  0.7618  0.3150  0.0262  1.0
]