data_[Fe1Si4P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8925]
_cell_length_b [5.5602]
_cell_length_c [6.0890]
_cell_angle_alpha [85.3941]
_cell_angle_beta [68.3869]
_cell_angle_gamma [70.4629]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe(SiP)4]
_chemical_formula_sum '[Fe1 Si4 P4]'
_cell_volume [144.9567]
_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  0.9999  0.0010  0.0003  1.0
  Si  Si1  1  0.2392  0.3384  0.4308  1.0
  Si  Si2  1  0.3441  0.5996  0.8863  1.0
  Si  Si3  1  0.6807  0.7778  0.2165  1.0
  Si  Si4  1  0.8469  0.9722  0.6976  1.0
  P  P5  1  0.1560  0.0101  0.3084  1.0
  P  P6  1  0.3281  0.2183  0.7696  1.0
  P  P7  1  0.6360  0.3992  0.1166  1.0
  P  P8  1  0.7623  0.6417  0.5648  1.0
]