data_[Ba1Ti1Ag2Se3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5441]
_cell_length_b [6.6288]
_cell_length_c [6.6367]
_cell_angle_alpha [100.6626]
_cell_angle_beta [118.6650]
_cell_angle_gamma [109.3946]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaTiAg2Se3S]
_chemical_formula_sum '[Ba1 Ti1 Ag2 Se3 S1]'
_cell_volume [216.6802]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.9941  0.9975  0.9968  1
  Ti  Ti1  1  0.0117  0.5013  0.5006  1
  Ag  Ag2  1  0.4951  0.3344  0.8209  1
  Ag  Ag3  1  0.5004  0.6692  0.1887  1
  Se  Se4  1  0.0098  0.8617  0.4786  1
  Se  Se5  1  0.6180  0.1469  0.1418  1
  Se  Se6  1  0.9963  0.4706  0.8526  1
  S  S7  1  0.3746  0.5184  0.5202  1
]