data_BaGa2SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.33
_cell_length_c   6.44
_cell_angle_alpha   100.11
_cell_angle_beta   102.67
_cell_angle_gamma   98.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2SiS6
_chemical_formula_sum   'Ba1 Ga2 Si1 S6'
_cell_volume   238.74
_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  0.79  0.24  0.75  1.0
  Ga  Ga1  1  0.03  0.93  0.62  1.0
  Ga  Ga2  1  0.49  0.02  0.26  1.0
  Si  Si3  1  0.61  0.34  0.1  1.0
  S  S4  1  0.74  0.72  0.56  1.0
  S  S5  1  0.6  0.32  0.51  1.0
  S  S6  1  0.88  0.51  0.17  1.0
  S  S7  1  0.94  0.73  0.88  1.0
  S  S8  1  0.98  0.41  0.18  1.0
  S  S9  1  0.4  0.81  0.56  1.0

data_BaGa2SiS6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.22
_cell_length_b   6.33
_cell_length_c   6.44
_cell_angle_alpha   100.11
_cell_angle_beta   102.67
_cell_angle_gamma   98.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2SiS6
_chemical_formula_sum   'Ba1 Ga2 Si1 S6'
_cell_volume   238.74
_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  0.79  0.24  0.75  1.0
  Ga  Ga1  1  0.03  0.93  0.62  1.0
  Ga  Ga2  1  0.49  0.02  0.26  1.0
  Si  Si3  1  0.61  0.34  0.1  1.0
  S  S4  1  0.4  0.81  0.56  1.0
  S  S5  1  0.6  0.32  0.51  1.0
  S  S6  1  0.74  0.72  0.56  1.0
  S  S7  1  0.88  0.51  0.17  1.0
  S  S8  1  0.94  0.73  0.88  1.0
  S  S9  1  0.98  0.41  0.18  1.0

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