# generated using pymatgen
data_NbSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43615701
_cell_length_b   3.43615701
_cell_length_c   12.94862171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSeS
_chemical_formula_sum   'Nb2 Se2 S2'
_cell_volume   132.40372997
_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  0.26190747  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.73809253  1.0
  Se  Se2  1  0.33333300  0.66666700  0.87092198  1.0
  Se  Se3  1  0.66666700  0.33333300  0.12907802  1.0
  S  S4  1  0.66666700  0.33333300  0.37843155  1.0
  S  S5  1  0.33333300  0.66666700  0.62156845  1.0