data_LaGaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.44
_cell_length_b   10.61
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   98.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaS3
_chemical_formula_sum   'La12 Ga12 S36'
_cell_volume   1416.74
_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  La48  1  0.5  0.29  0.6  1.0
  La  La49  1  0.95  0.98  0.59  1.0
  La  La50  1  0.95  0.33  0.19  1.0
  La  La51  1  0.5  0.63  0.2  1.0
  La  La52  1  0.04  0.05  0.63  1.0
  La  La53  1  0.42  0.75  0.55  1.0
  La  La54  1  0.41  0.56  0.16  1.0
  La  La55  1  0.03  0.87  0.24  1.0
  La  La56  1  0.83  0.09  0.75  1.0
  La  La57  1  0.62  0.78  0.65  1.0
  La  La58  1  0.62  0.53  0.04  1.0
  La  La59  1  0.83  0.83  0.14  1.0
  Ga  Ga36  1  0.52  0.75  0.87  1.0
  Ga  Ga37  1  0.93  0.44  0.53  1.0
  Ga  Ga38  1  0.93  0.86  0.92  1.0
  Ga  Ga39  1  0.52  0.17  0.26  1.0
  Ga  Ga40  1  0.52  0.18  0.42  1.0
  Ga  Ga41  1  0.92  0.87  0.98  1.0
  Ga  Ga42  1  0.93  0.43  0.37  1.0
  Ga  Ga43  1  0.53  0.74  0.81  1.0
  Ga  Ga44  1  0.62  0.93  0.63  1.0
  Ga  Ga45  1  0.84  0.62  0.55  1.0
  Ga  Ga46  1  0.83  0.69  0.16  1.0
  Ga  Ga47  1  0.61  1.0  0.23  1.0
  S  S0  1  0.6  0.14  0.19  1.0
  S  S1  1  0.84  0.83  0.21  1.0
  S  S2  1  0.85  0.48  0.6  1.0
  S  S3  1  0.61  0.78  0.58  1.0
  S  S4  1  0.22  0.66  0.97  1.0
  S  S5  1  0.22  0.35  0.42  1.0
  S  S6  1  0.22  0.95  0.81  1.0
  S  S7  1  0.23  0.26  0.37  1.0
  S  S8  1  0.14  0.32  0.02  1.0
  S  S9  1  0.31  0.02  0.16  1.0
  S  S10  1  0.31  0.29  0.76  1.0
  S  S11  1  0.14  0.6  0.63  1.0
  S  S12  1  0.1  0.03  0.61  1.0
  S  S13  1  0.35  0.72  0.57  1.0
  S  S14  1  0.2  0.83  0.52  1.0
  S  S15  1  0.35  0.59  0.18  1.0
  S  S16  1  0.56  0.24  0.21  1.0
  S  S17  1  0.89  0.93  0.97  1.0
  S  S18  1  0.88  0.37  0.58  1.0
  S  S19  1  0.56  0.68  0.82  1.0
  S  S20  1  0.21  0.3  0.17  1.0
  S  S21  1  0.24  0.99  0.23  1.0
  S  S22  1  0.24  0.32  0.62  1.0
  S  S23  1  0.21  0.62  0.56  1.0
  S  S24  1  0.61  0.47  0.39  1.0
  S  S25  1  0.83  0.16  0.01  1.0
  S  S26  1  0.84  0.15  0.4  1.0
  S  S27  1  0.61  0.45  0.78  1.0
  S  S28  1  0.3  0.8  0.74  1.0
  S  S29  1  0.15  0.5  0.45  1.0
  S  S30  1  0.15  0.81  0.05  1.0
  S  S31  1  0.3  0.12  0.34  1.0
  S  S32  1  0.19  0.09  0.13  1.0
  S  S33  1  0.25  0.79  0.27  1.0
  S  S34  1  0.25  0.52  0.66  1.0
  S  S35  1  0.1  0.89  0.22  1.0

data_LaGaS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   10.44
_cell_length_b   10.61
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   98.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaGaS3
_chemical_formula_sum   'La12 Ga12 S36'
_cell_volume   1416.74
_cell_formula_units_Z   12
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
  La  La0  2  0.19  0.25  0.76  1.0
  La  La1  2  0.19  0.44  0.16  1.0
  La  La2  2  0.27  0.33  0.81  1.0
  La  La3  2  0.28  0.98  0.2  1.0
  La  La4  2  0.39  0.47  0.25  1.0
  La  La5  2  0.4  0.22  0.65  1.0
  Ga  Ga6  2  0.29  0.44  0.47  1.0
  Ga  Ga7  2  0.3  0.87  0.02  1.0
  Ga  Ga8  2  0.3  0.86  0.87  1.0
  Ga  Ga9  2  0.3  0.43  0.42  1.0
  Ga  Ga10  2  0.39  0.69  0.84  1.0
  Ga  Ga11  2  0.39  0.62  0.23  1.0
  S  S12  2  0.0  0.35  0.58  1.0
  S  S13  2  0.01  0.95  0.97  1.0
  S  S14  2  0.01  0.68  0.83  1.0
  S  S15  2  0.02  0.01  0.23  1.0
  S  S16  2  0.02  0.48  0.87  1.0
  S  S17  2  0.03  0.21  0.27  1.0
  S  S18  2  0.07  0.81  0.95  1.0
  S  S19  2  0.08  0.5  0.34  1.0
  S  S20  2  0.08  0.98  0.37  1.0
  S  S21  2  0.09  0.71  0.76  1.0
  S  S22  2  0.12  0.28  0.78  1.0
  S  S23  2  0.13  0.41  0.18  1.0
  S  S24  2  0.33  0.37  0.42  1.0
  S  S25  2  0.34  0.93  0.82  1.0
  S  S26  2  0.38  0.83  0.79  1.0
  S  S27  2  0.38  0.48  0.19  1.0
  S  S28  2  0.38  0.16  0.99  1.0
  S  S29  2  0.39  0.15  0.39  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 46 o o o 0 34 o o o 0 16 o o o 0 51 o o o 0 48 o o o 1 4 + + o 1 8 o + o 1 50 o + o 2 49 o o o 2 18 o o o 2 44 + o o 2 32 + o o 2 50 o o o 3 6 o o o 3 10 o o o 3 48 o o o 4 36 o o o 4 8 - o o 4 50 - o o 5 37 o o o 5 38 o o o 6 39 o o o 6 10 o o o 6 48 o o o 7 59 o o o 7 57 o o o 8 20 o - o 8 41 o - o 8 14 o - o 8 49 o o + 9 27 o o o 9 20 o o o 10 51 o o - 10 43 o o - 10 12 o o - 10 22 o o o 11 25 o o o 11 22 o o o 12 19 o o o 12 52 o o o 13 42 o o o 13 18 o o o 13 26 o o o 13 48 o o o 13 50 o o o 14 17 o o o 14 54 + o + 15 40 o o o 15 16 o o o 15 24 o o o 15 48 o o o 15 50 o o o 16 48 o o o 16 50 o o o 17 41 o o o 17 49 o + + 17 54 + o + 18 48 o o o 18 50 o o o 19 43 o o o 19 51 o o o 19 52 o o o 20 27 o o o 21 26 o o o 21 48 o o o 22 25 o o o 23 24 o + o 23 50 o + o 24 40 o o o 24 50 o o o 26 42 o o o 26 48 o o o 28 54 o o + 29 31 o o o 29 53 o o o 30 52 o o o 31 55 o o o 32 44 o o o 33 45 o - o 33 56 o o o 34 46 o o o 35 58 o o o 35 47 o o o 36 50 - o o 37 38 o o o 37 52 o o o 38 47 o o o 39 48 o o o 40 48 o o o 40 50 o o o 41 49 o + + 42 48 o o o 42 50 o o o 43 51 o o o 44 56 o o o 45 55 o + o 45 56 o + o 45 57 o o o 46 58 o o o 47 53 o o o 47 58 o o o 54 59 o o o 57 59 o o o 