data_[Nd4Ni1P1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  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 [7.5129]
_cell_length_b [4.0864]
_cell_length_c [8.0913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4NiPI2]
_chemical_formula_sum '[Nd4 Ni1 P1 I2]'
_cell_volume [238.2021]
_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  0.2131  0.5000  0.1853  1.0
  Nd  Nd1  2  0.2711  0.0000  0.8057  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  P  P3  1  0.5000  0.5000  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
]