data_[Ag4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0314]
_cell_length_b [7.3467]
_cell_length_c [6.4968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgAsS3]
_chemical_formula_sum '[Ag4 As4 S12]'
_cell_volume [574.2584]
_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  0.0000  0.5000  1.0
  As  As1  4  0.1701  0.2500  0.9278  1.0
  S  S2  8  0.0796  0.5001  0.0636  1.0
  S  S3  4  0.1251  0.2500  0.5915  1.0
]