data_[Zr2Tl2Au2S6]
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
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5194]
_cell_length_b [3.7884]
_cell_length_c [9.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTlAuS3]
_chemical_formula_sum '[Zr2 Tl2 Au2 S6]'
_cell_volume [291.8980]
_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  2  0.3112  0.7500  0.8339  1.0
  Tl  Tl1  2  0.2800  0.2500  0.2955  1.0
  Au  Au2  2  0.0076  0.2500  0.6143  1.0
  S  S3  2  0.1249  0.2500  0.8775  1.0
  S  S4  2  0.2784  0.7500  0.5675  1.0
  S  S5  2  0.4628  0.7500  0.1296  1.0
]