data_[Ni4Br4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.7586]
_cell_length_b [10.2124]
_cell_length_c [10.3094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NiBrCl3]
_chemical_formula_sum '[Ni4 Br4 Cl12]'
_cell_volume [709.9619]
_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  0.0753  0.3852  0.9039  1.0
  Br  Br1  4  0.0549  0.0035  0.6436  1.0
  Cl  Cl2  4  0.0814  0.3821  0.4165  1.0
  Cl  Cl3  4  0.2131  0.3711  0.7163  1.0
  Cl  Cl4  4  0.3514  0.3315  0.0039  1.0
]