data_[Zn2P2S6]
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 [P-1]
_cell_length_a [6.0365]
_cell_length_b [6.1916]
_cell_length_c [7.9662]
_cell_angle_alpha [98.6376]
_cell_angle_beta [104.5118]
_cell_angle_gamma [118.4262]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnPS3]
_chemical_formula_sum '[Zn2 P2 S6]'
_cell_volume [240.4561]
_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  2  0.1674  0.7538  0.3857  1.0
  P  P1  2  0.4676  0.4380  0.3495  1.0
  S  S2  2  0.0987  0.3658  0.2114  1.0
  S  S3  2  0.2421  0.2697  0.7052  1.0
  S  S4  2  0.4999  0.8836  0.6885  1.0
]