data_[Te2Au1Br1]
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 [P3m1]
_cell_length_a [4.1440]
_cell_length_b [4.1440]
_cell_length_c [8.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2AuBr]
_chemical_formula_sum '[Te2 Au1 Br1]'
_cell_volume [128.5535]
_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
[
  Te  Te0  1  0.3333  0.6667  0.8463  1
  Te  Te1  1  0.6667  0.3333  0.1849  1
  Au  Au2  1  0.0000  0.0000  0.0118  1
  Br  Br3  1  0.3333  0.6667  0.4120  1
]