data_[Li4Cr4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1170]
_cell_length_b [17.8441]
_cell_length_c [7.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCrI4]
_chemical_formula_sum '[Li4 Cr4 I16]'
_cell_volume [877.2127]
_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
[
  Li  Li0  4  0.0000  0.4272  0.2500  1.0
  Cr  Cr1  4  0.0000  0.0605  0.7500  1.0
  I  I2  8  0.2219  0.0510  0.2075  1.0
  I  I3  8  0.2356  0.1668  0.7535  1.0
]