data_[Zr6Tl1S1]
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 [P-1]
_cell_length_a [5.5759]
_cell_length_b [5.8445]
_cell_length_c [6.0390]
_cell_angle_alpha [101.3539]
_cell_angle_beta [108.4347]
_cell_angle_gamma [96.2421]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr6TlS]
_chemical_formula_sum '[Zr6 Tl1 S1]'
_cell_volume [179.9281]
_cell_formula_units_Z [1]
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  0.2149  0.1111  0.7305  1
  Zr  Zr1  2  0.2456  0.6690  0.0762  1
  Zr  Zr2  2  0.4208  0.2462  0.3299  1
  Tl  Tl3  1  0.0000  0.5000  0.5000  1
  S  S4  1  0.0000  0.0000  0.0000  1
]