data_[Hg1Te1P1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9296]
_cell_length_b [7.0054]
_cell_length_c [7.4799]
_cell_angle_alpha [93.0065]
_cell_angle_beta [106.2971]
_cell_angle_gamma [115.3110]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgTePS6]
_chemical_formula_sum '[Hg1 Te1 P1 S6]'
_cell_volume [308.7780]
_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
[
  Hg  Hg0  1  0.9855  0.9405  0.0364  1.0
  Te  Te1  1  0.1657  0.3116  0.4934  1.0
  P  P2  1  0.9715  0.7709  0.4800  1.0
  S  S3  1  0.0603  0.6161  0.3079  1.0
  S  S4  1  0.2520  0.0362  0.6747  1.0
  S  S5  1  0.2992  0.2771  0.2417  1.0
  S  S6  1  0.6812  0.6448  0.7802  1.0
  S  S7  1  0.7426  0.8653  0.3404  1.0
  S  S8  1  0.8422  0.5371  0.6455  1.0
]