data_[Nd12P6Se4Cl2]
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 [18.4613]
_cell_length_b [4.1600]
_cell_length_c [8.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6P3Se2Cl]
_chemical_formula_sum '[Nd12 P6 Se4 Cl2]'
_cell_volume [627.9686]
_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  0.0053  0.0000  0.7276  1.0
  Nd  Nd1  4  0.1634  0.5000  0.5946  1.0
  Nd  Nd2  4  0.1752  0.5000  0.0732  1.0
  P  P3  4  0.1655  0.0000  0.8337  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.1642  0.0000  0.3284  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]