data_[Pr2Nb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8341]
_cell_length_b [6.8818]
_cell_length_c [6.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrNbSe4]
_chemical_formula_sum '[Pr2 Nb2 Se8]'
_cell_volume [318.6151]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.0000  1
  Nb  Nb1  2  0.5000  0.0000  0.5000  1
  Se  Se2  4  0.1604  0.1325  0.4010  1
  Se  Se3  4  0.3740  0.6704  0.3064  1
]