data_[Ni4Se8Br4]
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/c]
_cell_length_a [4.4032]
_cell_length_b [15.1201]
_cell_length_c [6.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiSe2Br]
_chemical_formula_sum '[Ni4 Se8 Br4]'
_cell_volume [415.6446]
_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  0.0000  0.2954  0.7500  1
  Se  Se1  8  0.1733  0.3310  0.1361  1
  Br  Br2  4  0.0000  0.1068  0.2500  1
]