data_[Tl2Ag2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [4.2715]
_cell_length_b [8.5254]
_cell_length_c [5.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlAgS2]
_chemical_formula_sum '[Tl2 Ag2 S4]'
_cell_volume [215.7376]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  2  0.0000  0.6413  0.8728  1.0
  Ag  Ag1  2  0.0000  0.1127  0.8446  1.0
  S  S2  2  0.0000  0.3697  0.0996  1.0
  S  S3  2  0.0000  0.8828  0.1163  1.0
]