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 [P1]
_cell_length_a [4.6722]
_cell_length_b [6.8521]
_cell_length_c [7.3751]
_cell_angle_alpha [81.5125]
_cell_angle_beta [84.3309]
_cell_angle_gamma [74.9754]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlAgS2]
_chemical_formula_sum '[Tl2 Ag2 S4]'
_cell_volume [225.0897]
_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  1  0.2437  0.9234  0.3210  1.0
  Tl  Tl1  1  0.4645  0.3096  0.8536  1.0
  Ag  Ag2  1  0.2580  0.4400  0.4241  1.0
  Ag  Ag3  1  0.8387  0.5162  0.1267  1.0
  S  S4  1  0.1137  0.7387  0.9455  1.0
  S  S5  1  0.6468  0.2297  0.2528  1.0
  S  S6  1  0.8130  0.6107  0.5899  1.0
  S  S7  1  0.8798  0.8509  0.7087  1.0
]