# generated using pymatgen
data_Nb4NiSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98116881
_cell_length_b   6.98116881
_cell_length_c   12.62814127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4NiSe8
_chemical_formula_sum   'Nb8 Ni2 Se16'
_cell_volume   532.99893687
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.25000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.75000000  1
  Nb  Nb2  1  0.50751600  0.01503200  0.25000000  1
  Nb  Nb3  1  0.98496800  0.49248400  0.25000000  1
  Nb  Nb4  1  0.50751600  0.49248400  0.25000000  1
  Nb  Nb5  1  0.49248400  0.98496800  0.75000000  1
  Nb  Nb6  1  0.01503200  0.50751600  0.75000000  1
  Nb  Nb7  1  0.49248400  0.50751600  0.75000000  1
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1
  Ni  Ni9  1  0.00000000  0.00000000  0.00000000  1
  Se  Se10  1  0.33333300  0.66666700  0.88828400  1
  Se  Se11  1  0.66666700  0.33333300  0.11171600  1
  Se  Se12  1  0.66666700  0.33333300  0.38828400  1
  Se  Se13  1  0.33333300  0.66666700  0.61171600  1
  Se  Se14  1  0.16800700  0.83199300  0.38203800  1
  Se  Se15  1  0.16800700  0.33601400  0.38203800  1
  Se  Se16  1  0.66398600  0.83199300  0.38203800  1
  Se  Se17  1  0.83199300  0.16800700  0.61796200  1
  Se  Se18  1  0.83199300  0.66398600  0.61796200  1
  Se  Se19  1  0.33601400  0.16800700  0.61796200  1
  Se  Se20  1  0.83199300  0.16800700  0.88203800  1
  Se  Se21  1  0.83199300  0.66398600  0.88203800  1
  Se  Se22  1  0.33601400  0.16800700  0.88203800  1
  Se  Se23  1  0.16800700  0.83199300  0.11796200  1
  Se  Se24  1  0.16800700  0.33601400  0.11796200  1
  Se  Se25  1  0.66398600  0.83199300  0.11796200  1
