data_[Fe16Ni8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2681]
_cell_length_b [9.2681]
_cell_length_c [4.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Fe2NiAs]
_chemical_formula_sum '[Fe16 Ni8 As8]'
_cell_volume [395.4572]
_cell_formula_units_Z [8]
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
[
  Fe  Fe0  8  0.0293  0.1438  0.2673  1.0
  Fe  Fe1  8  0.0752  0.6056  0.4595  1.0
  Ni  Ni2  8  0.1751  0.7200  0.0045  1.0
  As  As3  8  0.0425  0.2111  0.7653  1.0
]