data_[Nd12P4Se2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2088]
_cell_length_b [4.1894]
_cell_length_c [8.3647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P2SeCl3]
_chemical_formula_sum '[Nd12 P4 Se2 Cl6]'
_cell_volume [621.6802]
_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  0.0110  0.0000  0.2434  1
  Nd  Nd1  4  0.1637  0.5000  0.1098  1
  Nd  Nd2  4  0.1738  0.5000  0.5644  1
  P  P3  4  0.1682  0.0000  0.3356  1
  Se  Se4  2  0.0000  0.5000  0.0000  1
  Cl  Cl5  4  0.1665  0.0000  0.8344  1
  Cl  Cl6  2  0.0000  0.5000  0.5000  1
]