data_[Ag4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  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 [11.0040]
_cell_length_b [7.2620]
_cell_length_c [7.6338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgPS3]
_chemical_formula_sum '[Ag4 P4 S12]'
_cell_volume [496.1362]
_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
[
  Ag  Ag0  4  0.0000  0.2551  0.0000  1.0
  P  P1  4  0.1455  0.5000  0.7081  1.0
  S  S2  4  0.0000  0.2849  0.5000  1.0
  S  S3  4  0.1683  0.0000  0.2831  1.0
  S  S4  4  0.1742  0.5000  0.9947  1.0
]