data_[Cr4I11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0182]
_cell_length_b [12.2499]
_cell_length_c [18.4033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.1974]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr4I11]
_chemical_formula_sum '[Cr4 I11]'
_cell_volume [1582.1637]
_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
[
  Cr  Cr0  1  0.4382  0.8891  0.5083  1
  Cr  Cr1  1  0.4830  0.5636  0.5016  1
  Cr  Cr2  1  0.9294  0.3743  0.4964  1
  Cr  Cr3  1  0.9391  0.0525  0.5049  1
  I  I4  1  0.0756  0.2222  0.5883  1
  I  I5  1  0.1174  0.9039  0.5925  1
  I  I6  1  0.2602  0.0379  0.4209  1
  I  I7  1  0.2742  0.4065  0.4324  1
  I  I8  1  0.3021  0.7205  0.4248  1
  I  I9  1  0.5698  0.7257  0.5971  1
  I  I10  1  0.6186  0.0450  0.5899  1
  I  I11  1  0.6461  0.4181  0.5944  1
  I  I12  1  0.7598  0.8954  0.4240  1
  I  I13  1  0.7868  0.5369  0.4125  1
  I  I14  1  0.7997  0.2082  0.4122  1
]