data_[Sn4Hg4Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [12.6454]
_cell_length_b [4.3664]
_cell_length_c [7.9141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnHgTe]
_chemical_formula_sum '[Sn4 Hg4 Te4]'
_cell_volume [422.0087]
_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
[
  Sn  Sn0  4  0.1299  0.0000  0.0953  1.0
  Hg  Hg1  4  0.1313  0.5000  0.7756  1.0
  Te  Te2  4  0.1127  0.5000  0.3366  1.0
]