data_[Nd4Mn36P16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6370]
_cell_length_b [7.6370]
_cell_length_c [11.6970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NdMn9P4]
_chemical_formula_sum '[Nd4 Mn36 P16]'
_cell_volume [682.2077]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.2500  1
  Mn  Mn1  16  0.0653  0.1894  0.0000  1
  Mn  Mn2  16  0.1304  0.3696  0.1766  1
  Mn  Mn3  4  0.0000  0.5000  0.0000  1
  P  P4  16  0.1650  0.3350  0.3701  1
]