data_[In4Cu4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3283]
_cell_length_b [23.5725]
_cell_length_c [7.4755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InCuI3]
_chemical_formula_sum '[In4 Cu4 I12]'
_cell_volume [762.7098]
_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  4  0.0000  0.1644  0.9910  1.0
  Cu  Cu1  4  0.0000  0.3816  0.0678  1.0
  I  I2  4  0.0000  0.0700  0.6995  1.0
  I  I3  4  0.0000  0.2787  0.2222  1.0
  I  I4  4  0.0000  0.3960  0.7254  1.0
]