data_[Zr16P32S112]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7866]
_cell_length_b [15.0074]
_cell_length_c [29.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ZrP2S7]
_chemical_formula_sum '[Zr16 P32 S112]'
_cell_volume [3952.2002]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  16  0.0000  0.0000  0.1102  1
  P  P1  32  0.0024  0.1915  0.9427  1
  S  S2  32  0.0308  0.2184  0.6068  1
  S  S3  32  0.0515  0.1223  0.1775  1
  S  S4  32  0.0944  0.1578  0.3006  1
  S  S5  16  0.0000  0.2251  0.5000  1
]