data_[Tl1As1Pb2Br8]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8284]
_cell_length_b [9.1477]
_cell_length_c [7.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlAs(PbBr4)2]
_chemical_formula_sum '[Tl1 As1 Pb2 Br8]'
_cell_volume [445.9828]
_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  0.0000  0.5000  0.0000  1.0
  As  As1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2440  0.5000  1.0
  Br  Br3  4  0.2344  0.2066  0.1505  1.0
  Br  Br4  2  0.2254  0.0000  0.6893  1.0
  Br  Br5  2  0.2694  0.5000  0.6299  1.0
]