data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVS3
_chemical_formula_sum   'Ba2 V2 S6'
_cell_volume   225.83
_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  Ba8  1  0.37  0.95  0.3  1.0
  Ba  Ba9  1  0.0  0.9  0.43  1.0
  V  V6  1  0.0  0.0  0.0  1.0
  V  V7  1  0.0  0.0  0.86  1.0
  S  S0  1  0.37  0.94  0.43  1.0
  S  S1  1  0.27  0.89  0.3  1.0
  S  S2  1  0.73  0.89  0.3  1.0
  S  S3  1  0.65  0.95  0.43  1.0
  S  S4  1  0.0  0.9  0.3  1.0
  S  S5  1  0.1  0.95  0.43  1.0

data_BaVS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVS3
_chemical_formula_sum   'Ba2 V2 S6'
_cell_volume   225.83
_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  0.3  0.37  0.95  1.0
  Ba  Ba1  1  0.43  0.0  0.9  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.86  0.0  0.0  1.0
  S  S4  1  0.3  0.0  0.9  1.0
  S  S5  1  0.3  0.27  0.89  1.0
  S  S6  1  0.3  0.73  0.89  1.0
  S  S7  1  0.43  0.1  0.95  1.0
  S  S8  1  0.43  0.37  0.94  1.0
  S  S9  1  0.43  0.65  0.95  1.0

Ba Ba V V S S S S S S
Ba Ba V V S S S S S S 0 5 o o o 0 4 o o o 1 9 o o o 1 8 o o o 2 3 o o - 6 7 o o o 