data_[K4Ti4Ag4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7902]
_cell_length_b [7.3295]
_cell_length_c [7.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTiAgS3]
_chemical_formula_sum '[K4 Ti4 Ag4 S12]'
_cell_volume [735.0994]
_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
[
  K  K0  4  0.1786  0.5000  0.1959  1.0
  Ti  Ti1  4  0.0712  0.0000  0.8778  1.0
  Ag  Ag2  4  0.0000  0.2300  0.5000  1.0
  S  S3  8  0.1353  0.2517  0.7908  1.0
  S  S4  4  0.0960  0.0000  0.2147  1.0
]