data_[In18Cu21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1566]
_cell_length_b [5.1566]
_cell_length_c [29.7637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In6Cu7]
_chemical_formula_sum '[In18 Cu21]'
_cell_volume [685.4088]
_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
[
  In  In0  6  0.0000  0.0000  0.0529  1.0
  In  In1  6  0.0000  0.0000  0.1537  1.0
  In  In2  6  0.0000  0.0000  0.3211  1.0
  Cu  Cu3  18  0.0017  0.5008  0.0963  1.0
  Cu  Cu4  3  -0.0000  -0.0000  0.5000  1.0
]