data_[In6Cu2I8]
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 [Pmn2_1]
_cell_length_a [9.4695]
_cell_length_b [10.3257]
_cell_length_c [6.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [In3CuI4]
_chemical_formula_sum '[In6 Cu2 I8]'
_cell_volume [675.5667]
_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
[
  In  In0  4  0.1831  0.3497  0.9341  1.0
  In  In1  2  0.0000  0.0884  0.4334  1.0
  Cu  Cu2  2  0.0000  0.7910  0.0214  1.0
  I  I3  4  0.2406  0.6749  0.9139  1.0
  I  I4  2  0.0000  0.0389  0.9336  1.0
  I  I5  2  0.0000  0.7565  0.4004  1.0
]