data_[Te4Ir2Br2]
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 [P-1]
_cell_length_a [4.0877]
_cell_length_b [6.4952]
_cell_length_c [7.9060]
_cell_angle_alpha [85.4118]
_cell_angle_beta [84.0865]
_cell_angle_gamma [83.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2IrBr]
_chemical_formula_sum '[Te4 Ir2 Br2]'
_cell_volume [206.7900]
_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  0.1504  0.3920  0.2007  1.0
  Te  Te1  2  0.2597  0.1030  0.8358  1.0
  Ir  Ir2  2  0.3082  0.7146  0.9973  1.0
  Br  Br3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  1  0.5000  0.5000  0.5000  1.0
]