# generated using pymatgen
data_BaNbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95265609
_cell_length_b   6.95265518
_cell_length_c   5.73582701
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbS3
_chemical_formula_sum   'Ba2 Nb2 S6'
_cell_volume   240.11990490
_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  0.66666700  0.33333300  0.25000000  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.75000000  1.0
  Nb  Nb2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Nb  Nb3  1  -0.00000000  -0.00000000  0.50000000  1.0
  S  S4  1  0.82962653  0.17037347  0.75000000  1.0
  S  S5  1  0.65925506  0.82962653  0.25000000  1.0
  S  S6  1  0.17037347  0.34074494  0.25000000  1.0
  S  S7  1  0.82962653  0.65925506  0.75000000  1.0
  S  S8  1  0.34074494  0.17037347  0.75000000  1.0
  S  S9  1  0.17037347  0.82962653  0.25000000  1.0