data_[Cu22Sb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3214]
_cell_length_b [19.2543]
_cell_length_c [4.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cu11Sb3]
_chemical_formula_sum '[Cu22 Sb6]'
_cell_volume [401.2179]
_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
[
  Cu  Cu0  4  0.0000  0.0729  0.6500  1.0
  Cu  Cu1  4  0.0000  0.2139  0.6604  1.0
  Cu  Cu2  4  0.5000  0.0733  0.3456  1.0
  Cu  Cu3  4  0.5000  0.1478  0.8026  1.0
  Cu  Cu4  4  0.5000  0.2199  0.3472  1.0
  Cu  Cu5  2  0.0000  0.0000  0.1965  1.0
  Sb  Sb6  4  0.0000  0.1458  0.1587  1.0
  Sb  Sb7  2  0.5000  0.0000  0.8345  1.0
]