data_[Fe11P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.0715]
_cell_length_b [8.0715]
_cell_length_c [19.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe11P12]
_chemical_formula_sum '[Fe11 P12]'
_cell_volume [1086.4365]
_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  6  0.1472  0.5924  0.5900  1
  Fe  Fe1  3  0.0000  0.4021  0.4734  1
  Fe  Fe2  2  0.3333  0.6667  0.3815  1
  P  P3  6  0.1524  0.3127  0.5509  1
  P  P4  3  0.0000  0.3017  0.3690  1
  P  P5  2  0.3333  0.6667  0.4916  1
  P  P6  1  0.0000  0.0000  0.3811  1
]