data_[Te8Ir4Br4]
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 [Pnna]
_cell_length_a [6.9785]
_cell_length_b [5.2474]
_cell_length_c [11.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Te2IrBr]
_chemical_formula_sum '[Te8 Ir4 Br4]'
_cell_volume [425.4213]
_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  8  0.0705  0.2255  0.9286  1.0
  Ir  Ir1  4  0.2500  0.0000  0.4158  1.0
  Br  Br2  4  0.0744  0.2500  0.2500  1.0
]