data_[In8Cu12]
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 [Cm]
_cell_length_a [8.4945]
_cell_length_b [5.2893]
_cell_length_c [20.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2Cu3]
_chemical_formula_sum '[In8 Cu12]'
_cell_volume [924.1196]
_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
[
  In  In0  2  0.0644  0.5000  0.3577  1
  In  In1  2  0.2408  0.0000  0.4446  1
  In  In2  2  0.4150  0.5000  0.3545  1
  In  In3  2  0.4949  0.5000  0.6252  1
  Cu  Cu4  4  0.2458  0.2504  0.5764  1
  Cu  Cu5  4  0.4915  0.2557  0.4958  1
  Cu  Cu6  2  0.2408  0.5000  0.4737  1
  Cu  Cu7  2  0.4965  0.0000  0.5999  1
]