data_[Zr4Tl4Ag2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [C2/m]
_cell_length_a [6.5006]
_cell_length_b [11.5491]
_cell_length_c [7.7663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Tl2AgS6]
_chemical_formula_sum '[Zr4 Tl4 Ag2 S12]'
_cell_volume [563.0013]
_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
[
  Zr  Zr0  4  0.0000  0.3320  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1597  0.0000  1.0
  Ag  Ag2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2449  0.1819  0.7032  1.0
  S  S4  4  0.2213  0.5000  0.6841  1.0
]