data_[Sb4Te4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7350]
_cell_length_b [6.4778]
_cell_length_c [6.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbTeIr]
_chemical_formula_sum '[Sb4 Te4 Ir4]'
_cell_volume [283.9038]
_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  0.3646  0.1339  0.6359  1.0
  Te  Te1  4  0.1439  0.6290  0.3553  1.0
  Ir  Ir2  4  0.2519  0.0030  0.2497  1.0
]