data_[Nd12P4Se24]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3228]
_cell_length_b [13.9459]
_cell_length_c [7.5040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3PSe6]
_chemical_formula_sum '[Nd12 P4 Se24]'
_cell_volume [1184.9256]
_cell_formula_units_Z [4]
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  8  0.1853  0.0978  0.9733  1.0
  Nd  Nd1  4  0.0000  0.3974  0.9021  1.0
  P  P2  4  0.0000  0.1905  0.5585  1.0
  Se  Se3  8  0.1612  0.4753  0.1887  1.0
  Se  Se4  8  0.1633  0.2590  0.6950  1.0
  Se  Se5  4  0.0000  0.0338  0.6889  1.0
  Se  Se6  4  0.0000  0.2170  0.1217  1.0
]