data_Nb4CuSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.56
_cell_length_b   13.56
_cell_length_c   6.07
_cell_angle_alpha   102.76
_cell_angle_beta   102.76
_cell_angle_gamma   14.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4CuSe8
_chemical_formula_sum   'Nb4 Cu1 Se8'
_cell_volume   279.24
_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  0.94  0.0  0.76  1.0
  Nb  Nb1  1  0.19  0.0  0.68  1.0
  Nb  Nb2  1  0.6  0.0  0.15  1.0
  Nb  Nb3  1  0.35  0.0  0.24  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.62  0.0  0.26  1.0
  Se  Se6  1  0.77  0.0  0.39  1.0
  Se  Se7  1  0.77  0.0  0.53  1.0
  Se  Se8  1  0.92  0.0  0.66  1.0
  Se  Se9  1  0.55  0.0  0.82  1.0
  Se  Se10  1  0.6  0.0  0.85  1.0
  Se  Se11  1  0.94  0.0  0.07  1.0
  Se  Se12  1  0.99  0.0  0.1  1.0

data_Nb4CuSe8
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   6.07
_cell_length_c   13.56
_cell_angle_alpha   102.76
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4CuSe8
_chemical_formula_sum   'Nb4 Cu1 Se8'
_cell_volume   279.24
_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  0.15  0.6  1.0
  Nb  Nb1  1  0.0  0.24  0.35  1.0
  Nb  Nb2  1  0.0  0.68  0.19  1.0
  Nb  Nb3  1  0.0  0.76  0.94  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.0  0.07  0.94  1.0
  Se  Se6  1  0.0  0.1  0.99  1.0
  Se  Se7  1  0.0  0.26  0.62  1.0
  Se  Se8  1  0.0  0.39  0.77  1.0
  Se  Se9  1  0.0  0.53  0.77  1.0
  Se  Se10  1  0.0  0.66  0.92  1.0
  Se  Se11  1  0.0  0.82  0.55  1.0
  Se  Se12  1  0.0  0.85  0.6  1.0

Nb Nb Nb Nb Cu Se Se Se Se Se Se Se Se