data_[Ba1Ag2Sn1Se1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5313]
_cell_length_b [6.5715]
_cell_length_c [6.6185]
_cell_angle_alpha [116.4317]
_cell_angle_beta [111.2944]
_cell_angle_gamma [100.5079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaAg2SnSeS3]
_chemical_formula_sum '[Ba1 Ag2 Sn1 Se1 S3]'
_cell_volume [215.9195]
_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  0.0026  0.0029  0.0076  1
  Ag  Ag1  1  0.3071  0.8203  0.5023  1
  Ag  Ag2  1  0.6891  0.1745  0.4996  1
  Sn  Sn3  1  0.4980  0.4981  0.9892  1
  Se  Se4  1  0.5236  0.5323  0.3998  1
  S  S5  1  0.1371  0.1311  0.6066  1
  S  S6  1  0.4841  0.8769  0.0177  1
  S  S7  1  0.8583  0.4640  0.9773  1
]