data_[Te2As2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0310]
_cell_length_b [7.5660]
_cell_length_c [14.1579]
_cell_angle_alpha [82.1017]
_cell_angle_beta [84.9651]
_cell_angle_gamma [76.2852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeAsBr3]
_chemical_formula_sum '[Te2 As2 Br6]'
_cell_volume [414.8192]
_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  0.4240  0.6462  0.0425  1
  As  As1  2  0.2161  0.9649  0.3489  1
  Br  Br2  2  0.0479  0.2886  0.6662  1
  Br  Br3  2  0.2463  0.0912  0.1868  1
  Br  Br4  2  0.2827  0.8058  0.5953  1
]