data_[Fe6As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [6.0217]
_cell_length_b [6.0217]
_cell_length_c [18.4188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Fe3As4]
_chemical_formula_sum '[Fe6 As8]'
_cell_volume [667.8859]
_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
[
  Fe  Fe0  4  0.2467  0.2533  0.5280  1
  Fe  Fe1  2  0.0000  0.0000  0.4448  1
  As  As2  4  0.1491  0.3509  0.4087  1
  As  As3  2  0.0000  0.0000  0.5875  1
  As  As4  2  0.0000  0.5000  0.5943  1
]