# generated using pymatgen
data_Ba4(NbSe4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89387700
_cell_length_b   6.02688100
_cell_length_c   12.70725964
_cell_angle_alpha   89.81583812
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4(NbSe4)3
_chemical_formula_sum   'Ba4 Nb3 Se12'
_cell_volume   527.96581956
_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
  Ba  Ba0  1  0.50000000  0.24480100  0.15120900  1.0
  Ba  Ba1  1  0.00000000  0.24358900  0.68716900  1.0
  Ba  Ba2  1  0.00000000  0.75641100  0.31283100  1.0
  Ba  Ba3  1  0.50000000  0.75519900  0.84879100  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb5  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se7  1  0.50000000  0.74940700  0.32876500  1.0
  Se  Se8  1  0.00000000  0.74936900  0.83108500  1.0
  Se  Se9  1  0.73883100  0.74611900  0.08447700  1.0
  Se  Se10  1  0.23552600  0.75010600  0.58417400  1.0
  Se  Se11  1  0.26116900  0.74611900  0.08447700  1.0
  Se  Se12  1  0.76447400  0.75010600  0.58417400  1.0
  Se  Se13  1  0.00000000  0.25063100  0.16891500  1.0
  Se  Se14  1  0.50000000  0.25059300  0.67123500  1.0
  Se  Se15  1  0.76447400  0.24989400  0.41582600  1.0
  Se  Se16  1  0.26116900  0.25388100  0.91552300  1.0
  Se  Se17  1  0.23552600  0.24989400  0.41582600  1.0
  Se  Se18  1  0.73883100  0.25388100  0.91552300  1.0