data_[Pm1Nd1P1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0163]
_cell_length_b [4.0163]
_cell_length_c [6.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PmNdP]
_chemical_formula_sum '[Pm1 Nd1 P1]'
_cell_volume [93.7622]
_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
[
  Pm  Pm0  1  0.3333  0.6667  0.2425  1
  Nd  Nd1  1  0.6667  0.3333  0.7555  1
  P  P2  1  0.0000  0.0000  0.0020  1
]