data_[Zn4P4S14]
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]
_cell_length_a [10.7424]
_cell_length_b [5.7101]
_cell_length_c [8.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Zn2P2S7]
_chemical_formula_sum '[Zn4 P4 S14]'
_cell_volume [494.2878]
_cell_formula_units_Z [2]
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  4  0.2058  0.9746  0.1478  1.0
  P  P1  4  0.0764  0.0029  0.7101  1.0
  S  S2  4  0.0531  0.2105  0.2253  1.0
  S  S3  4  0.1342  0.7456  0.8954  1.0
  S  S4  4  0.2191  0.1850  0.6525  1.0
  S  S5  2  0.0000  0.7752  0.5000  1.0
]