data_Lu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.53
_cell_length_b   13.53
_cell_length_c   13.53
_cell_angle_alpha   144.8
_cell_angle_beta   144.8
_cell_angle_gamma   50.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2S3
_chemical_formula_sum   'Lu16 S24'
_cell_volume   817.84
_cell_formula_units_Z   8
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
  Lu  Lu0  1  0.15  0.14  0.29  1.0
  Lu  Lu1  1  0.09  0.0  0.14  1.0
  Lu  Lu2  1  0.04  0.04  0.17  1.0
  Lu  Lu3  1  0.0  0.0  0.21  1.0
  Lu  Lu4  1  0.24  0.86  0.05  1.0
  Lu  Lu5  1  0.94  0.14  0.05  1.0
  Lu  Lu6  1  0.96  0.14  0.17  1.0
  Lu  Lu7  1  0.23  0.15  0.18  1.0
  Lu  Lu8  1  0.0  0.0  0.25  1.0
  Lu  Lu9  1  0.95  0.04  0.06  1.0
  Lu  Lu10  1  0.05  0.13  0.06  1.0
  Lu  Lu11  1  0.95  0.85  0.18  1.0
  Lu  Lu12  1  0.09  0.0  0.09  1.0
  Lu  Lu13  1  0.95  0.24  0.94  1.0
  Lu  Lu14  1  0.94  0.95  0.06  1.0
  Lu  Lu15  1  0.14  0.85  0.16  1.0
  S  S16  1  0.59  0.6  0.41  1.0
  S  S17  1  0.53  0.57  0.61  1.0
  S  S18  1  0.5  0.49  0.64  1.0
  S  S19  1  0.59  0.49  0.7  1.0
  S  S20  1  0.59  0.51  0.7  1.0
  S  S21  1  0.65  0.43  0.61  1.0
  S  S22  1  0.64  0.73  0.56  1.0
  S  S23  1  0.53  0.52  0.5  1.0
  S  S24  1  0.45  0.64  0.44  1.0
  S  S25  1  0.45  0.36  0.78  1.0
  S  S26  1  0.56  0.57  0.73  1.0
  S  S27  1  0.57  0.44  0.73  1.0
  S  S28  1  0.52  0.65  0.5  1.0
  S  S29  1  0.64  0.45  0.67  1.0
  S  S30  1  0.66  0.56  0.61  1.0
  S  S31  1  0.58  0.5  0.53  1.0
  S  S32  1  0.58  0.59  0.59  1.0
  S  S33  1  0.52  0.44  0.61  1.0
  S  S34  1  0.6  0.5  0.53  1.0
  S  S35  1  0.55  0.45  0.79  1.0
  S  S36  1  0.54  0.64  0.56  1.0
  S  S37  1  0.51  0.5  0.81  1.0
  S  S38  1  0.45  0.45  0.67  1.0
  S  S39  1  0.64  0.64  0.44  1.0

data_Lu2S3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   13.53
_cell_angle_alpha   107.6
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2S3
_chemical_formula_sum   'Lu16 S24'
_cell_volume   817.84
_cell_formula_units_Z   8
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
  Lu  Lu0  1  0.08  0.13  0.12  1.0
  Lu  Lu1  1  0.09  0.14  0.03  1.0
  Lu  Lu2  1  0.3  0.24  0.25  1.0
  Lu  Lu3  1  0.68  0.85  0.63  1.0
  Lu  Lu4  1  0.69  0.85  0.83  1.0
  Lu  Lu5  1  0.75  0.0  0.75  1.0
  Lu  Lu6  1  0.79  0.0  0.79  1.0
  Lu  Lu7  1  0.81  0.86  0.05  1.0
  Lu  Lu8  1  0.85  0.14  1.0  1.0
  Lu  Lu9  1  0.86  0.0  0.95  1.0
  Lu  Lu10  1  0.87  0.04  0.92  1.0
  Lu  Lu11  1  0.89  0.95  0.83  1.0
  Lu  Lu12  1  0.91  0.0  1.0  1.0
  Lu  Lu13  1  0.97  0.14  0.92  1.0
  Lu  Lu14  1  0.97  0.15  0.2  1.0
  Lu  Lu15  1  0.99  0.04  0.94  1.0
  S  S16  1  0.0  0.59  0.59  1.0
  S  S17  1  0.02  0.52  0.55  1.0
  S  S18  1  0.08  0.64  0.62  1.0
  S  S19  1  0.15  0.65  0.67  1.0
  S  S20  1  0.17  0.73  0.82  1.0
  S  S21  1  0.18  0.6  0.77  1.0
  S  S22  1  0.2  0.64  0.65  1.0
  S  S23  1  0.2  0.64  0.84  1.0
  S  S24  1  0.58  0.36  0.02  1.0
  S  S25  1  0.66  0.45  0.22  1.0
  S  S26  1  0.68  0.5  0.19  1.0
  S  S27  1  0.72  0.44  0.29  1.0
  S  S28  1  0.77  0.45  0.41  1.0
  S  S29  1  0.78  0.45  0.23  1.0
  S  S30  1  0.79  0.49  0.38  1.0
  S  S31  1  0.81  0.51  0.39  1.0
  S  S32  1  0.82  0.43  0.46  1.0
  S  S33  1  0.83  0.44  0.34  1.0
  S  S34  1  0.84  0.57  0.4  1.0
  S  S35  1  0.85  0.49  0.35  1.0
  S  S36  1  0.94  0.56  0.61  1.0
  S  S37  1  0.96  0.57  0.49  1.0
  S  S38  1  0.97  0.5  0.56  1.0
  S  S39  1  0.98  0.5  0.57  1.0

Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu Lu S S S S S S S S S S S S S S S S S S S S S S S S