data_[Cu6I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6478]
_cell_length_b [8.1745]
_cell_length_c [19.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.9102]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu6I7]
_chemical_formula_sum '[Cu6 I7]'
_cell_volume [1212.1682]
_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
[
  Cu  Cu0  1  0.0428  0.0888  0.4685  1
  Cu  Cu1  1  0.2888  0.9680  0.5450  1
  Cu  Cu2  1  0.3223  0.6975  0.4800  1
  Cu  Cu3  1  0.5000  0.4652  0.5297  1
  Cu  Cu4  1  0.7784  0.2577  0.5204  1
  Cu  Cu5  1  0.9944  0.4009  0.4387  1
  I  I6  1  0.0020  0.0944  0.5994  1
  I  I7  1  0.2949  0.9489  0.4049  1
  I  I8  1  0.3153  0.4342  0.4089  1
  I  I9  1  0.3394  0.6899  0.6112  1
  I  I10  1  0.5080  0.1903  0.5957  1
  I  I11  1  0.7976  0.1703  0.3847  1
  I  I12  1  0.8162  0.5937  0.5131  1
]