data_[Fe3Ni1As4]
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 [Pm]
_cell_length_a [5.2628]
_cell_length_b [3.4686]
_cell_length_c [5.9230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3NiAs4]
_chemical_formula_sum '[Fe3 Ni1 As4]'
_cell_volume [108.1190]
_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  1  0.0004  0.5000  0.2001  1.0
  Fe  Fe1  1  0.0028  0.0000  0.7993  1.0
  Fe  Fe2  1  0.5033  0.0000  0.7066  1.0
  Ni  Ni3  1  0.4972  0.5000  0.2993  1.0
  As  As4  1  0.1915  0.0000  0.4202  1.0
  As  As5  1  0.2925  0.5000  0.9082  1.0
  As  As6  1  0.7083  0.0000  0.0794  1.0
  As  As7  1  0.8040  0.5000  0.5869  1.0
]