data_[Ti4Cr4Ag4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5800]
_cell_length_b [7.2634]
_cell_length_c [7.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [546.4372]
_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
[
  Ti  Ti0  4  0.2428  0.7242  0.9867  1.0
  Cr  Cr1  2  0.0000  0.5050  0.0000  1.0
  Cr  Cr2  2  0.0000  0.5063  0.5000  1.0
  Ag  Ag3  4  0.1214  0.0146  0.3732  1.0
  S  S4  4  0.0088  0.7258  0.7590  1.0
  S  S5  4  0.0161  0.2900  0.7656  1.0
  S  S6  4  0.2375  0.4936  0.7585  1.0
  S  S7  4  0.2377  0.4961  0.2140  1.0
]