data_[Nd12P6Se4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7276]
_cell_length_b [4.1920]
_cell_length_c [8.6486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P3Se2I]
_chemical_formula_sum '[Nd12 P6 Se4 I2]'
_cell_volume [654.1893]
_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  0.0046  0.0000  0.7169  1
  Nd  Nd1  4  0.1625  0.5000  0.5954  1
  Nd  Nd2  4  0.1796  0.5000  0.0749  1
  P  P3  4  0.1641  0.0000  0.8322  1
  P  P4  2  0.0000  0.5000  0.5000  1
  Se  Se5  4  0.1659  0.0000  0.3305  1
  I  I6  2  0.0000  0.5000  0.0000  1
]