data_[Tl1Ge1Br1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8112]
_cell_length_b [5.4938]
_cell_length_c [5.7230]
_cell_angle_alpha [96.6150]
_cell_angle_beta [91.1633]
_cell_angle_gamma [99.7540]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlGeBrF6]
_chemical_formula_sum '[Tl1 Ge1 Br1 F6]'
_cell_volume [147.9686]
_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
[
  Tl  Tl0  1  0.5446  0.2262  0.6816  1.0
  Ge  Ge1  1  0.4876  0.6653  0.3310  1.0
  Br  Br2  1  0.0184  0.1521  0.8885  1.0
  F  F3  1  0.1992  0.7450  0.1829  1.0
  F  F4  1  0.2862  0.3517  0.3916  1.0
  F  F5  1  0.3745  0.7930  0.6265  1.0
  F  F6  1  0.6178  0.5279  0.0595  1.0
  F  F7  1  0.7001  0.9772  0.3332  1.0
  F  F8  1  0.7715  0.5616  0.5054  1.0
]