data_[Cr2Se2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4907]
_cell_length_b [8.0459]
_cell_length_c [17.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrSeBr3]
_chemical_formula_sum '[Cr2 Se2 Br6]'
_cell_volume [1229.4213]
_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  0.0165  0.0000  0.5000  1
  Se  Se1  2  0.2786  0.5000  0.4610  1
  Br  Br2  4  0.0575  0.2340  0.5685  1
  Br  Br3  2  0.1871  0.0000  0.4020  1
]