data_[Mn8Fe16P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.0959]
_cell_length_b [9.0959]
_cell_length_c [4.4082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [MnFe2P]
_chemical_formula_sum '[Mn8 Fe16 P8]'
_cell_volume [364.7204]
_cell_formula_units_Z [8]
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
[
  Mn  Mn0  8  0.1889  0.2876  0.9917  1.0
  Fe  Fe1  8  0.0118  0.8606  0.7447  1.0
  Fe  Fe2  8  0.0854  0.4027  0.5106  1.0
  P  P3  8  0.0214  0.7892  0.2449  1.0
]