data_[Nd2P2Se8]
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 [P-1]
_cell_length_a [6.8154]
_cell_length_b [6.9540]
_cell_length_c [8.2589]
_cell_angle_alpha [88.8335]
_cell_angle_beta [86.6820]
_cell_angle_gamma [85.0427]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdPSe4]
_chemical_formula_sum '[Nd2 P2 Se8]'
_cell_volume [389.2560]
_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  2  0.2054  0.7214  0.0542  1.0
  P  P1  2  0.3029  0.2538  0.8079  1.0
  Se  Se2  2  0.0909  0.5094  0.7564  1.0
  Se  Se3  2  0.1179  0.0068  0.7737  1.0
  Se  Se4  2  0.3653  0.2696  0.0718  1.0
  Se  Se5  2  0.4279  0.7601  0.3483  1.0
]