data_[Cr2I2Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7849]
_cell_length_b [8.0041]
_cell_length_c [19.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.6378]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrIBr]
_chemical_formula_sum '[Cr2 I2 Br2]'
_cell_volume [578.2487]
_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
[
  Cr  Cr0  2  0.2524  0.6061  0.0811  1
  I  I1  2  0.2420  0.1625  0.8929  1
  Br  Br2  2  0.2527  0.6118  0.9240  1
]