data_[Tl1Ge1As1Br6]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.1260]
_cell_length_b [7.1260]
_cell_length_c [7.3588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TlGeAsBr6]
_chemical_formula_sum '[Tl1 Ge1 As1 Br6]'
_cell_volume [323.6187]
_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  0.3333  0.6667  0.0000  1.0
  Ge  Ge1  1  0.6667  0.3333  0.5000  1.0
  As  As2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  6  0.3171  0.0258  0.7154  1.0
]