data_[Zn8P12S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4479]
_cell_length_b [10.6820]
_cell_length_c [6.7621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2(PS3)3]
_chemical_formula_sum '[Zn8 P12 S36]'
_cell_volume [1326.5914]
_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
[
  Zn  Zn0  8  0.1246  0.1724  0.6680  1
  P  P1  4  0.0238  0.0000  0.3542  1
  P  P2  4  0.1268  0.5000  0.7001  1
  P  P3  4  0.2215  0.5000  0.3826  1
  S  S4  8  0.0793  0.1603  0.3342  1
  S  S5  8  0.0866  0.3509  0.8288  1
  S  S6  8  0.2499  0.3403  0.2580  1
  S  S7  4  0.0713  0.0000  0.8333  1
  S  S8  4  0.1073  0.5000  0.3850  1
  S  S9  4  0.2415  0.5000  0.6982  1
]