data_NbPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.41
_cell_angle_alpha   95.89
_cell_angle_beta   95.89
_cell_angle_gamma   42.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPdSe2
_chemical_formula_sum   'Nb1 Pd1 Se2'
_cell_volume   76.55
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.97  0.0  0.69  1.0
  Se  Se2  1  0.87  0.0  0.18  1.0
  Se  Se3  1  0.06  0.0  0.21  1.0

data_NbPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.58
_cell_length_c   5.41
_cell_angle_alpha   95.89
_cell_angle_beta   90.0
_cell_angle_gamma   111.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPdSe2
_chemical_formula_sum   'Nb1 Pd1 Se2'
_cell_volume   76.55
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.03  0.31  1.0
  Se  Se2  1  0.0  0.13  0.82  1.0
  Se  Se3  1  0.0  0.94  0.79  1.0

Nb Pd Se Se