data_[Ni1S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  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 [4.7582]
_cell_length_b [7.5197]
_cell_length_c [7.8295]
_cell_angle_alpha [62.2524]
_cell_angle_beta [89.9184]
_cell_angle_gamma [81.7719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni(S3Br)2]
_chemical_formula_sum '[Ni1 S6 Br2]'
_cell_volume [244.6947]
_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
[
  Ni  Ni0  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0568  0.2356  0.2685  1.0
  S  S2  2  0.1251  0.0093  0.7297  1.0
  S  S3  2  0.1283  0.7376  0.5077  1.0
  Br  Br4  2  0.3556  0.7177  0.1403  1.0
]