data_[Sb4Ir4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.2683]
_cell_length_b [6.2634]
_cell_length_c [6.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SbIrSe]
_chemical_formula_sum '[Sb4 Ir4 Se4]'
_cell_volume [245.9655]
_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
[
  Sb  Sb0  4  0.1239  0.6277  0.8781  1.0
  Ir  Ir1  4  0.0036  0.2437  0.0012  1.0
  Se  Se2  4  0.1212  0.1268  0.6229  1.0
]