data_[Fe3Ni1As8]
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 [P2/m]
_cell_length_a [5.2711]
_cell_length_b [2.9762]
_cell_length_c [11.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Fe3NiAs8]
_chemical_formula_sum '[Fe3 Ni1 As8]'
_cell_volume [187.8755]
_cell_formula_units_Z [1]
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  2  0.4992  0.5000  0.2509  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5000  1.0
  As  As3  2  0.1815  0.0000  0.6857  1.0
  As  As4  2  0.1857  0.0000  0.1790  1.0
  As  As5  2  0.3180  0.5000  0.9307  1.0
  As  As6  2  0.3230  0.5000  0.4295  1.0
]