data_[Si4Ni16As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9978]
_cell_length_b [3.7368]
_cell_length_c [5.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2Ni8As]
_chemical_formula_sum '[Si4 Ni16 As2]'
_cell_volume [251.3310]
_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
[
  Si  Si0  4  0.1867  0.0000  0.6810  1.0
  Ni  Ni1  4  0.0265  0.0000  0.7597  1.0
  Ni  Ni2  4  0.0975  0.5000  0.4566  1.0
  Ni  Ni3  4  0.1703  0.5000  0.9389  1.0
  Ni  Ni4  4  0.1891  0.0000  0.2741  1.0
  As  As5  2  0.0000  0.5000  0.0000  1.0
]