data_[Si2Hg1Te1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.9570]
_cell_length_b [3.8690]
_cell_length_c [8.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Si2HgTe]
_chemical_formula_sum '[Si2 Hg1 Te1]'
_cell_volume [91.6337]
_cell_formula_units_Z [1]
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
[
  Si  Si0  2  0.0316  0.0000  0.7589  1
  Hg  Hg1  1  0.0000  0.5000  0.0000  1
  Te  Te2  1  0.0000  0.5000  0.5000  1
]