data_[Ni16As4H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0171]
_cell_length_b [5.1383]
_cell_length_c [4.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni8As2H3]
_chemical_formula_sum '[Ni16 As4 H6]'
_cell_volume [267.1476]
_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  8  0.0987  0.2511  0.3978  1
  Ni  Ni1  4  0.0846  0.5000  0.8836  1
  Ni  Ni2  4  0.0884  0.0000  0.8834  1
  As  As3  4  0.2487  0.5000  0.7084  1
  H  H4  4  0.0000  0.2539  0.0000  1
  H  H5  2  0.0000  0.0000  0.5000  1
]