data_[Ba2Hg2Te4]
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 [Cm]
_cell_length_a [13.6061]
_cell_length_b [4.6637]
_cell_length_c [5.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaHgTe2]
_chemical_formula_sum '[Ba2 Hg2 Te4]'
_cell_volume [328.8308]
_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  2  0.0106  0.5000  0.4584  1.0
  Hg  Hg1  2  0.2939  0.5000  0.6765  1.0
  Te  Te2  2  0.2201  0.0000  0.4124  1.0
  Te  Te3  2  0.4755  0.5000  0.9527  1.0
]