data_[Nd4Fe2P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [8.2973]
_cell_length_b [19.4223]
_cell_length_c [4.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Nd2FeP3]
_chemical_formula_sum '[Nd4 Fe2 P6]'
_cell_volume [677.8441]
_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
[
  Nd  Nd0  4  0.2500  0.4030  0.2500  1
  Fe  Fe1  2  0.0000  0.5000  0.0000  1
  P  P2  4  0.0000  0.3862  0.7681  1
  P  P3  2  0.0000  0.5000  0.5000  1
]