data_[Te4Ir12]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6881]
_cell_length_b [5.6881]
_cell_length_c [9.3152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TeIr3]
_chemical_formula_sum '[Te4 Ir12]'
_cell_volume [261.0074]
_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  2  0.0000  0.0000  0.0000  1
  Te  Te1  2  0.3333  0.6667  0.2500  1
  Ir  Ir2  6  0.0000  0.5000  0.0000  1
  Ir  Ir3  6  0.1747  0.3494  0.7500  1
]