data_Ba4Ga2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   7.15
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   108.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ga2S7
_chemical_formula_sum   'Ba8 Ga4 S14'
_cell_volume   729.72
_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  0.06  0.36  0.91  1.0
  Ba  Ba1  1  0.24  0.79  0.34  1.0
  Ba  Ba2  1  0.69  0.36  0.2  1.0
  Ba  Ba3  1  0.62  0.79  0.06  1.0
  Ba  Ba4  1  0.59  0.36  0.75  1.0
  Ba  Ba5  1  0.72  0.79  0.51  1.0
  Ba  Ba6  1  0.46  0.36  0.42  1.0
  Ba  Ba7  1  0.84  0.79  0.83  1.0
  Ga  Ga8  1  0.96  0.36  0.51  1.0
  Ga  Ga9  1  0.35  0.79  0.75  1.0
  Ga  Ga10  1  0.05  0.36  0.94  1.0
  Ga  Ga11  1  0.25  0.79  0.32  1.0
  S  S12  1  0.33  0.36  0.24  1.0
  S  S13  1  0.97  0.79  0.02  1.0
  S  S14  1  0.15  0.01  0.63  1.0
  S  S15  1  0.16  0.59  0.63  1.0
  S  S16  1  0.16  0.13  0.63  1.0
  S  S17  1  0.15  0.56  0.63  1.0
  S  S18  1  0.09  0.04  0.92  1.0
  S  S19  1  0.22  0.61  0.34  1.0
  S  S20  1  0.22  0.11  0.34  1.0
  S  S21  1  0.09  0.54  0.92  1.0
  S  S22  1  0.64  0.36  0.02  1.0
  S  S23  1  0.67  0.79  0.24  1.0
  S  S24  1  0.18  0.36  0.87  1.0
  S  S25  1  0.12  0.79  0.38  1.0

data_Ba4Ga2S7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.15
_cell_length_b   9.07
_cell_length_c   11.87
_cell_angle_alpha   108.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba4Ga2S7
_chemical_formula_sum   'Ba8 Ga4 S14'
_cell_volume   729.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.07  0.88  1.0
  Ba  Ba1  2  0.21  0.19  0.2  1.0
  Ba  Ba2  2  0.21  0.59  0.71  1.0
  Ba  Ba3  2  0.21  0.97  0.43  1.0
  Ga  Ga4  2  0.21  0.6  0.69  1.0
  Ga  Ga5  2  0.21  0.7  0.12  1.0
  S  S6  2  0.01  0.5  1.0  1.0
  S  S7  2  0.04  0.57  0.71  1.0
  S  S8  2  0.21  0.02  0.61  1.0
  S  S9  2  0.21  0.32  0.39  1.0
  S  S10  2  0.21  0.47  0.76  1.0
  S  S11  2  0.44  0.5  0.0  1.0
  S  S12  2  0.46  0.43  0.29  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ga Ga Ga Ga S S S S S S S S S S S S S S