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 [Pmn2_1]
_cell_length_a [8.4904]
_cell_length_b [5.8124]
_cell_length_c [12.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [619.7153]
_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  2  0.0000  0.2926  0.2347  1
  Ti  Ti1  2  0.0000  0.4180  0.4568  1
  Cr  Cr2  2  0.0000  0.7835  0.2652  1
  Cr  Cr3  2  0.0000  0.9226  0.0602  1
  Ag  Ag4  2  0.0000  0.3376  0.8030  1
  Ag  Ag5  2  0.0000  0.9802  0.6205  1
  S  S6  4  0.1927  0.0193  0.1737  1
  S  S7  4  0.1928  0.5359  0.3390  1
  S  S8  2  0.0000  0.0413  0.4133  1
  S  S9  2  0.0000  0.5286  0.6269  1
  S  S10  2  0.0000  0.5552  0.0990  1
  S  S11  2  0.0000  0.9671  0.8951  1
]