data_[Nd4As1P1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4127]
_cell_length_b [4.2855]
_cell_length_c [8.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4AsPI2]
_chemical_formula_sum '[Nd4 As1 P1 I2]'
_cell_volume [244.3678]
_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
[
  Nd  Nd0  2  0.2178  0.5000  0.1894  1.0
  Nd  Nd1  2  0.2577  0.0000  0.8092  1.0
  As  As2  1  0.5000  0.5000  0.0000  1.0
  P  P3  1  0.0000  0.0000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]