data_[Co4Se8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.3834]
_cell_length_b [8.7666]
_cell_length_c [6.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CoSe2Br]
_chemical_formula_sum '[Co4 Se8 Br4]'
_cell_volume [355.4839]
_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
[
  Co  Co0  4  0.0218  0.8481  0.8748  1
  Se  Se1  4  0.1859  0.0205  0.6236  1
  Se  Se2  4  0.1919  0.3027  0.6010  1
  Br  Br3  4  0.2008  0.6653  0.6504  1
]