data_[Zr4Tl8S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2395]
_cell_length_b [8.9057]
_cell_length_c [6.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrTl2S3]
_chemical_formula_sum '[Zr4 Tl8 S12]'
_cell_volume [754.8490]
_cell_formula_units_Z [4]
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  0.0751  0.7500  1.0
  Tl  Tl1  8  0.1507  0.3736  0.1432  1.0
  S  S2  8  0.1412  0.0248  0.0490  1.0
  S  S3  4  0.0000  0.3441  0.7500  1.0
]