data_[Te3Ir3Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7614]
_cell_length_b [3.7614]
_cell_length_c [22.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TeIrSe2]
_chemical_formula_sum '[Te3 Ir3 Se6]'
_cell_volume [272.8010]
_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  0.4870  1
  Ir  Ir1  3  0.0000  0.0000  0.7462  1
  Se  Se2  3  0.0000  0.0000  0.0245  1
  Se  Se3  3  0.0000  0.0000  0.2423  1
]