data_[Ni2B2Au2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7780]
_cell_length_b [3.1872]
_cell_length_c [7.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiBAuI]
_chemical_formula_sum '[Ni2 B2 Au2 I2]'
_cell_volume [170.9650]
_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  0.4890  0.0000  0.4100  1
  B  B1  2  0.4378  0.5000  0.5277  1
  Au  Au2  2  0.2642  0.0000  0.5888  1
  I  I3  2  0.3355  0.0000  0.0468  1
]