data_[Co6Se4Br6]
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 [Pmc2_1]
_cell_length_a [22.4658]
_cell_length_b [3.6039]
_cell_length_c [12.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Co3Se2Br3]
_chemical_formula_sum '[Co6 Se4 Br6]'
_cell_volume [986.3251]
_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
[
  Co  Co0  4  0.0815  0.0316  0.3724  1
  Co  Co1  2  0.0000  0.4405  0.8271  1
  Se  Se2  4  0.0900  0.4703  0.7549  1
  Br  Br3  4  0.1662  0.0571  0.4737  1
  Br  Br4  2  0.0000  0.1173  1.0000  1
]