data_[In2Cu1I1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7507]
_cell_length_b [4.8330]
_cell_length_c [6.5371]
_cell_angle_alpha [86.2733]
_cell_angle_beta [85.4504]
_cell_angle_gamma [85.0951]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2CuIO8]
_chemical_formula_sum '[In2 Cu1 I1 O8]'
_cell_volume [148.8142]
_cell_formula_units_Z [1]
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  0.4809  0.4739  0.2578  1
  Cu  Cu1  1  0.0000  0.0000  0.5000  1
  I  I2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.1718  0.1352  0.2397  1
  O  O4  2  0.2449  0.1643  0.8043  1
  O  O5  2  0.2566  0.6720  0.0050  1
  O  O6  2  0.2646  0.6891  0.5038  1
]