data_[Zr2Tl2S4F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0118]
_cell_length_b [3.7386]
_cell_length_c [8.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTlS2F]
_chemical_formula_sum '[Zr2 Tl2 S4 F2]'
_cell_volume [247.6858]
_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  0.1705  0.7500  0.1762  1.0
  Tl  Tl1  2  0.2753  0.7500  0.6937  1.0
  S  S2  2  0.1461  0.2500  0.3668  1.0
  S  S3  2  0.1714  0.2500  0.9619  1.0
  F  F4  2  0.4344  0.7500  0.2392  1.0
]