data_[Na1Tl1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3212]
_cell_length_b [18.6966]
_cell_length_c [6.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaTlBr2]
_chemical_formula_sum '[Na1 Tl1 Br2]'
_cell_volume [530.7758]
_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
[
  Na  Na0  1  0.9141  0.5000  0.8042  1
  Tl  Tl1  1  0.6308  0.5000  0.2596  1
  Br  Br2  2  0.4682  0.4011  0.9234  1
]