data_[Co1S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0494]
_cell_length_b [7.7544]
_cell_length_c [7.9420]
_cell_angle_alpha [61.2025]
_cell_angle_beta [88.8712]
_cell_angle_gamma [85.8655]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co(S3Br)2]
_chemical_formula_sum '[Co1 S6 Br2]'
_cell_volume [217.9411]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0957  0.5077  0.7334  1.0
  S  S2  2  0.1223  0.7315  0.2745  1.0
  S  S3  2  0.1383  0.2547  0.4954  1.0
  Br  Br4  2  0.4479  0.8673  0.8776  1.0
]