data_[Zr2Tl6S8]
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 [Cmmm]
_cell_length_a [8.7870]
_cell_length_b [12.0488]
_cell_length_c [3.8882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ZrTl3S4]
_chemical_formula_sum '[Zr2 Tl6 S8]'
_cell_volume [411.6574]
_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  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  S  S3  4  0.0000  0.2161  0.5000  1.0
  S  S4  4  0.2014  0.0000  0.0000  1.0
]