data_[Y2Tl4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.1251]
_cell_length_b [3.7157]
_cell_length_c [12.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YTl2Br]
_chemical_formula_sum '[Y2 Tl4 Br2]'
_cell_volume [233.6829]
_cell_formula_units_Z [2]
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
[
  Y  Y0  2  0.0000  0.0000  0.3149  1
  Tl  Tl1  2  0.0000  0.0000  0.0535  1
  Tl  Tl2  2  0.5000  0.0000  0.6966  1
  Br  Br3  2  0.5000  0.0000  0.4276  1
]