data_[Ni16B4As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0879]
_cell_length_b [3.4086]
_cell_length_c [5.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni8B2As]
_chemical_formula_sum '[Ni16 B4 As2]'
_cell_volume [224.5502]
_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  4  0.0414  0.0000  0.7511  1.0
  Ni  Ni1  4  0.0970  0.5000  0.4782  1.0
  Ni  Ni2  4  0.1798  0.5000  0.9607  1.0
  Ni  Ni3  4  0.2037  0.0000  0.3222  1.0
  B  B4  4  0.1898  0.0000  0.6935  1.0
  As  As5  2  0.0000  0.5000  0.0000  1.0
]