data_[Ni2Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0835]
_cell_length_b [4.0502]
_cell_length_c [11.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni(HgBr3)2]
_chemical_formula_sum '[Ni2 Hg4 Br12]'
_cell_volume [598.7906]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1
  Hg  Hg1  4  0.2135  0.5000  0.2505  1
  Br  Br2  4  0.0835  0.0000  0.7087  1
  Br  Br3  4  0.1202  0.5000  0.4549  1
  Br  Br4  4  0.1403  0.0000  0.1094  1
]