data_[Fe1Si4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1036]
_cell_length_b [5.8056]
_cell_length_c [6.3395]
_cell_angle_alpha [85.2093]
_cell_angle_beta [68.4532]
_cell_angle_gamma [70.2420]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe(SiAs)4]
_chemical_formula_sum '[Fe1 Si4 As4]'
_cell_volume [164.2485]
_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  0.9976  0.9888  0.9963  1.0
  Si  Si1  1  0.2386  0.3408  0.4303  1.0
  Si  Si2  1  0.3284  0.6082  0.8904  1.0
  Si  Si3  1  0.6923  0.7828  0.2083  1.0
  Si  Si4  1  0.8528  0.9674  0.7053  1.0
  As  As5  1  0.1586  0.0070  0.3089  1.0
  As  As6  1  0.3293  0.2174  0.7721  1.0
  As  As7  1  0.6384  0.4024  0.1133  1.0
  As  As8  1  0.7572  0.6436  0.5660  1.0
]