# generated using pymatgen
data_Ba3NdZrSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79634254
_cell_length_b   8.79634237
_cell_length_c   8.79634257
_cell_angle_alpha   92.84730058
_cell_angle_beta   92.84730755
_cell_angle_gamma   92.84730028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NdZrSe6
_chemical_formula_sum   'Ba6 Nd2 Zr2 Se12'
_cell_volume   678.01502248
_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
  Ba  Ba0  1  0.87479839  0.62520161  0.25000000  1.0
  Ba  Ba1  1  0.25000000  0.87479839  0.62520161  1.0
  Ba  Ba2  1  0.62520161  0.25000000  0.87479839  1.0
  Ba  Ba3  1  0.75000000  0.12520161  0.37479839  1.0
  Ba  Ba4  1  0.37479839  0.75000000  0.12520161  1.0
  Ba  Ba5  1  0.12520161  0.37479839  0.75000000  1.0
  Nd  Nd6  1  0.25000000  0.25000000  0.25000000  1.0
  Nd  Nd7  1  0.75000000  0.75000000  0.75000000  1.0
  Zr  Zr8  1  0.50000000  0.50000000  0.50000000  1.0
  Zr  Zr9  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se10  1  0.20337735  0.54650241  0.41475155  1.0
  Se  Se11  1  0.41475155  0.20337735  0.54650241  1.0
  Se  Se12  1  0.54650241  0.41475155  0.20337735  1.0
  Se  Se13  1  0.91475155  0.04650241  0.70337735  1.0
  Se  Se14  1  0.70337735  0.91475155  0.04650241  1.0
  Se  Se15  1  0.04650241  0.70337735  0.91475155  1.0
  Se  Se16  1  0.79662265  0.45349759  0.58524845  1.0
  Se  Se17  1  0.58524845  0.79662265  0.45349759  1.0
  Se  Se18  1  0.45349759  0.58524845  0.79662265  1.0
  Se  Se19  1  0.08524845  0.95349759  0.29662265  1.0
  Se  Se20  1  0.29662265  0.08524845  0.95349759  1.0
  Se  Se21  1  0.95349759  0.29662265  0.08524845  1.0