data_[Tl4As4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2370]
_cell_length_b [8.9068]
_cell_length_c [9.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAsBr3]
_chemical_formula_sum '[Tl4 As4 Br12]'
_cell_volume [750.5565]
_cell_formula_units_Z [4]
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  4  0.0477  0.0137  0.7550  1.0
  As  As1  4  0.4835  0.6312  0.0490  1.0
  Br  Br2  4  0.1046  0.7438  0.5126  1.0
  Br  Br3  4  0.2584  0.1808  0.4443  1.0
  Br  Br4  4  0.4682  0.5371  0.2914  1.0
]