# generated using pymatgen
data_Nb3NiSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06027692
_cell_length_b   6.06027692
_cell_length_c   12.52961967
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3NiSe6
_chemical_formula_sum   'Nb6 Ni2 Se12'
_cell_volume   398.52306236
_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  0.50000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1
  Nb  Nb2  1  0.33333300  0.66666700  0.99925000  1
  Nb  Nb3  1  0.66666700  0.33333300  0.00075000  1
  Nb  Nb4  1  0.66666700  0.33333300  0.49925000  1
  Nb  Nb5  1  0.33333300  0.66666700  0.50075000  1
  Ni  Ni6  1  0.33333300  0.66666700  0.25000000  1
  Ni  Ni7  1  0.66666700  0.33333300  0.75000000  1
  Se  Se8  1  0.33255200  0.33084900  0.36668900  1
  Se  Se9  1  0.66915100  0.00170300  0.36668900  1
  Se  Se10  1  0.99829700  0.66744800  0.36668900  1
  Se  Se11  1  0.33084900  0.33255200  0.63331100  1
  Se  Se12  1  0.00170300  0.66915100  0.63331100  1
  Se  Se13  1  0.66744800  0.99829700  0.63331100  1
  Se  Se14  1  0.66744800  0.66915100  0.86668900  1
  Se  Se15  1  0.33084900  0.99829700  0.86668900  1
  Se  Se16  1  0.00170300  0.33255200  0.86668900  1
  Se  Se17  1  0.66915100  0.66744800  0.13331100  1
  Se  Se18  1  0.99829700  0.33084900  0.13331100  1
  Se  Se19  1  0.33255200  0.00170300  0.13331100  1
