data_[Te8Au4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1115]
_cell_length_b [5.3321]
_cell_length_c [12.6438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2AuBr]
_chemical_formula_sum '[Te8 Au4 Br4]'
_cell_volume [543.3623]
_cell_formula_units_Z [4]
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  4  0.2731  0.5211  0.6493  1.0
  Te  Te1  4  0.4586  0.2490  0.8687  1.0
  Au  Au2  4  0.2521  0.6388  0.3020  1.0
  Br  Br3  4  0.0666  0.7048  0.8969  1.0
]