data_[Si1Te1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.5517]
_cell_length_b [3.8484]
_cell_length_c [6.7610]
_cell_angle_alpha [86.4915]
_cell_angle_beta [84.6042]
_cell_angle_gamma [78.7604]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiTeS]
_chemical_formula_sum '[Si1 Te1 S1]'
_cell_volume [90.1501]
_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  1  0.3571  0.8628  0.2092  1
  Te  Te1  1  0.3144  0.3439  0.4577  1
  S  S2  1  0.8888  0.8780  0.0160  1
]