data_[Nd2Cr2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5327]
_cell_length_b [13.0448]
_cell_length_c [7.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NdCrI6]
_chemical_formula_sum '[Nd2 Cr2 I12]'
_cell_volume [697.1419]
_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
[
  Nd  Nd0  2  0.0000  0.8344  0.0000  1
  Cr  Cr1  2  0.0000  0.1664  0.0000  1
  I  I2  4  0.2198  0.0185  0.2379  1
  I  I3  4  0.2207  0.1675  0.7692  1
  I  I4  4  0.2249  0.3136  0.2342  1
]