data_[Ba2Te1I1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9635]
_cell_length_b [5.9635]
_cell_length_c [7.0586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba2TeIBr]
_chemical_formula_sum '[Ba2 Te1 I1 Br1]'
_cell_volume [217.3943]
_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
[
  Ba  Ba0  1  0.3333  0.6667  0.2169  1
  Ba  Ba1  1  0.6667  0.3333  0.7585  1
  Te  Te2  1  0.3333  0.6667  0.6992  1
  I  I3  1  0.0000  0.0000  0.0391  1
  Br  Br4  1  0.6667  0.3333  0.2864  1
]