data_[Te2I2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [4.7946]
_cell_length_b [7.4995]
_cell_length_c [8.1187]
_cell_angle_alpha [73.7918]
_cell_angle_beta [79.2402]
_cell_angle_gamma [79.4025]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeIBr]
_chemical_formula_sum '[Te2 I2 Br2]'
_cell_volume [272.6906]
_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
[
  Te  Te0  2  0.2470  0.2532  0.9998  1
  I  I1  2  0.4327  0.9226  0.2779  1
  Br  Br2  2  0.0614  0.5698  0.7427  1
]