data_[Te6Ir3Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5724]
_cell_length_b [3.5724]
_cell_length_c [32.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Te2IrBr]
_chemical_formula_sum '[Te6 Ir3 Br3]'
_cell_volume [359.0774]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1574  1
  Te  Te1  3  0.0000  0.0000  0.5966  1
  Ir  Ir2  3  0.0000  0.0000  0.4446  1
  Br  Br3  3  0.0000  0.0000  0.0524  1
]