data_[Ba4Sn8Hg4Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6259]
_cell_length_b [15.4053]
_cell_length_c [16.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSn2HgTe4]
_chemical_formula_sum '[Ba4 Sn8 Hg4 Te16]'
_cell_volume [1149.4726]
_cell_formula_units_Z [4]
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  4  0.0000  0.1291  0.7500  1.0
  Sn  Sn1  8  0.0000  0.3736  0.5568  1.0
  Hg  Hg2  4  0.0000  0.1529  0.2500  1.0
  Te  Te3  8  0.0000  0.2707  0.1115  1.0
  Te  Te4  4  0.0000  0.0000  0.0000  1.0
  Te  Te5  4  0.0000  0.4564  0.7500  1.0
]