data_[Ni4Se16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1782]
_cell_length_b [7.8375]
_cell_length_c [4.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiSe4Br]
_chemical_formula_sum '[Ni4 Se16 Br4]'
_cell_volume [659.6858]
_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
[
  Ni  Ni0  4  0.0549  0.5000  0.6834  1
  Se  Se1  8  0.1042  0.2729  0.4131  1
  Se  Se2  4  0.0000  0.2957  0.0000  1
  Se  Se3  4  0.1817  0.5000  0.6368  1
  Br  Br4  4  0.2054  0.0000  0.9800  1
]