data_LaGaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   22.15
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaS3
_chemical_formula_sum   'La12 Ga12 S36'
_cell_volume   1419.03
_cell_formula_units_Z   12
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
  La  La0  1  0.47  0.37  0.46  1.0
  La  La1  1  0.02  0.79  0.41  1.0
  La  La2  1  0.27  0.44  0.41  1.0
  La  La3  1  0.22  0.71  0.46  1.0
  La  La4  1  0.38  0.3  0.52  1.0
  La  La5  1  0.11  0.86  0.47  1.0
  La  La6  1  0.36  0.38  0.47  1.0
  La  La7  1  0.13  0.78  0.52  1.0
  La  La8  1  0.83  0.37  0.45  1.0
  La  La9  1  0.67  0.78  0.5  1.0
  La  La10  1  0.92  0.3  0.5  1.0
  La  La11  1  0.58  0.86  0.45  1.0
  Ga  Ga12  1  0.65  0.13  0.36  1.0
  Ga  Ga13  1  0.84  0.02  0.41  1.0
  Ga  Ga14  1  0.09  0.21  0.41  1.0
  Ga  Ga15  1  0.41  0.95  0.36  1.0
  Ga  Ga16  1  0.51  0.1  0.09  1.0
  Ga  Ga17  1  0.98  0.05  0.15  1.0
  Ga  Ga18  1  0.23  0.18  0.15  1.0
  Ga  Ga19  1  0.27  0.97  0.09  1.0
  Ga  Ga20  1  0.5  0.27  0.11  1.0
  Ga  Ga21  1  1.0  0.89  0.16  1.0
  Ga  Ga22  1  0.24  0.34  0.16  1.0
  Ga  Ga23  1  0.25  0.81  0.11  1.0
  S  S24  1  0.51  0.32  0.34  1.0
  S  S25  1  0.98  0.83  0.39  1.0
  S  S26  1  0.23  0.4  0.39  1.0
  S  S27  1  0.27  0.75  0.34  1.0
  S  S28  1  0.57  0.4  0.41  1.0
  S  S29  1  0.92  0.75  0.35  1.0
  S  S30  1  0.17  0.48  0.35  1.0
  S  S31  1  0.32  0.67  0.41  1.0
  S  S32  1  0.06  0.87  0.67  1.0
  S  S33  1  0.43  0.28  0.62  1.0
  S  S34  1  0.68  0.8  0.62  1.0
  S  S35  1  0.81  0.36  0.67  1.0
  S  S36  1  0.49  0.08  0.59  1.0
  S  S37  1  0.0  0.07  0.64  1.0
  S  S38  1  0.25  0.16  0.64  1.0
  S  S39  1  0.24  1.0  0.59  1.0
  S  S40  1  0.61  0.28  0.06  1.0
  S  S41  1  0.89  0.87  0.11  1.0
  S  S42  1  0.13  0.36  0.11  1.0
  S  S43  1  0.36  0.8  0.06  1.0
  S  S44  1  0.21  0.04  0.1  1.0
  S  S45  1  0.28  0.11  0.15  1.0
  S  S46  1  0.53  0.12  0.15  1.0
  S  S47  1  0.96  0.04  0.1  1.0
  S  S48  1  0.98  0.88  0.1  1.0
  S  S49  1  0.51  0.28  0.05  1.0
  S  S50  1  0.76  0.95  0.05  1.0
  S  S51  1  0.74  0.2  0.1  1.0
  S  S52  1  0.38  0.2  0.34  1.0
  S  S53  1  0.12  0.95  0.29  1.0
  S  S54  1  0.36  0.28  0.29  1.0
  S  S55  1  0.13  0.88  0.34  1.0
  S  S56  1  0.09  0.85  0.41  1.0
  S  S57  1  0.4  0.31  0.36  1.0
  S  S58  1  0.65  0.93  0.36  1.0
  S  S59  1  0.84  0.23  0.41  1.0

data_LaGaS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.1
_cell_length_b   10.49
_cell_length_c   22.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaS3
_chemical_formula_sum   'La12 Ga12 S36'
_cell_volume   1419.03
_cell_formula_units_Z   12
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
  La  La0  1  0.41  0.02  0.79  1.0
  La  La1  1  0.41  0.27  0.44  1.0
  La  La2  1  0.45  0.58  0.86  1.0
  La  La3  1  0.45  0.83  0.37  1.0
  La  La4  1  0.46  0.22  0.71  1.0
  La  La5  1  0.46  0.47  0.37  1.0
  La  La6  1  0.47  0.11  0.86  1.0
  La  La7  1  0.47  0.36  0.38  1.0
  La  La8  1  0.5  0.67  0.78  1.0
  La  La9  1  0.5  0.92  0.3  1.0
  La  La10  1  0.52  0.13  0.78  1.0
  La  La11  1  0.52  0.38  0.3  1.0
  Ga  Ga12  1  0.09  0.27  0.97  1.0
  Ga  Ga13  1  0.09  0.51  0.1  1.0
  Ga  Ga14  1  0.11  0.25  0.81  1.0
  Ga  Ga15  1  0.11  0.5  0.27  1.0
  Ga  Ga16  1  0.15  0.23  0.18  1.0
  Ga  Ga17  1  0.15  0.98  0.05  1.0
  Ga  Ga18  1  0.16  0.24  0.34  1.0
  Ga  Ga19  1  0.16  1.0  0.89  1.0
  Ga  Ga20  1  0.36  0.41  0.95  1.0
  Ga  Ga21  1  0.36  0.65  0.13  1.0
  Ga  Ga22  1  0.41  0.09  0.21  1.0
  Ga  Ga23  1  0.41  0.84  0.02  1.0
  S  S24  1  0.05  0.51  0.28  1.0
  S  S25  1  0.05  0.76  0.95  1.0
  S  S26  1  0.06  0.36  0.8  1.0
  S  S27  1  0.06  0.61  0.28  1.0
  S  S28  1  0.1  0.21  0.04  1.0
  S  S29  1  0.1  0.96  0.04  1.0
  S  S30  1  0.1  0.74  0.2  1.0
  S  S31  1  0.1  0.98  0.88  1.0
  S  S32  1  0.11  0.13  0.36  1.0
  S  S33  1  0.11  0.89  0.87  1.0
  S  S34  1  0.15  0.28  0.11  1.0
  S  S35  1  0.15  0.53  0.12  1.0
  S  S36  1  0.29  0.12  0.95  1.0
  S  S37  1  0.29  0.36  0.28  1.0
  S  S38  1  0.34  0.13  0.88  1.0
  S  S39  1  0.34  0.38  0.2  1.0
  S  S40  1  0.34  0.27  0.75  1.0
  S  S41  1  0.34  0.51  0.32  1.0
  S  S42  1  0.35  0.17  0.48  1.0
  S  S43  1  0.35  0.92  0.75  1.0
  S  S44  1  0.36  0.4  0.31  1.0
  S  S45  1  0.36  0.65  0.93  1.0
  S  S46  1  0.39  0.23  0.4  1.0
  S  S47  1  0.39  0.98  0.83  1.0
  S  S48  1  0.41  0.32  0.67  1.0
  S  S49  1  0.41  0.57  0.4  1.0
  S  S50  1  0.41  0.09  0.85  1.0
  S  S51  1  0.41  0.84  0.23  1.0
  S  S52  1  0.59  0.24  1.0  1.0
  S  S53  1  0.59  0.49  0.08  1.0
  S  S54  1  0.62  0.43  0.28  1.0
  S  S55  1  0.62  0.68  0.8  1.0
  S  S56  1  0.64  0.0  0.07  1.0
  S  S57  1  0.64  0.25  0.16  1.0
  S  S58  1  0.67  0.06  0.87  1.0
  S  S59  1  0.67  0.81  0.36  1.0

La La La La La La La La La La La La Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
La La La La La La La La La La La La Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 6 o o o 0 24 o o o 0 28 o o o 1 25 - o o 1 7 o o o 1 29 - o o 2 26 o o o 2 30 o o o 3 31 o o o 3 27 o o o 4 33 o o o 4 57 o o o 5 56 o o o 5 32 o o o 5 55 o o o 8 35 o o o 8 10 o o o 9 34 o o o 9 11 o o o 10 59 o o o 10 35 o o o 10 14 + o o 11 34 o o o 11 58 o o o 11 15 o o o 12 46 o o o 12 16 o o o 12 36 o o o 12 51 o o o 13 47 o o o 13 17 o o o 13 37 + o o 14 59 - o o 14 18 o o o 14 38 o o o 14 37 o o o 15 19 o o o 15 39 o o o 15 58 o o o 15 36 o + o 16 46 o o o 16 36 o o o 16 36 o o - 17 47 o o o 17 37 + o o 17 37 + o - 18 45 o o o 18 38 o o o 18 38 o o - 18 52 o o o 19 44 o + o 19 39 o o o 19 39 o o - 19 53 o o o 20 49 o o o 20 40 o o o 21 48 o o o 21 41 o o o 21 53 + o o 22 42 o o o 23 43 o o o 24 57 o o o 25 56 + o o 36 39 o - o 36 52 o o o 36 38 o o o 36 46 o o o 37 47 - o + 37 39 o - o 37 38 o o o 38 52 o o o 39 53 o o o 39 44 o + o 40 49 o o o 40 51 o o o 41 48 o o o 41 50 o o o 44 45 o o o 50 58 o o o 51 59 o o o 52 54 o o o 53 55 o o o 54 57 o o o 55 56 o o o 