data_Rb3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25
_cell_length_b   10.25
_cell_length_c   12.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   39.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3FeS3
_chemical_formula_sum   'Rb12 Fe4 S12'
_cell_volume   870.69
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.64  0.45  0.16  1.0
  Rb  Rb1  1  0.64  0.55  0.77  1.0
  Rb  Rb2  1  0.64  0.05  0.62  1.0
  Rb  Rb3  1  0.64  0.95  0.3  1.0
  Rb  Rb4  1  0.23  0.92  0.64  1.0
  Rb  Rb5  1  0.23  0.08  0.29  1.0
  Rb  Rb6  1  0.87  0.08  0.11  1.0
  Rb  Rb7  1  0.87  0.92  0.82  1.0
  Rb  Rb8  1  0.05  0.08  0.29  1.0
  Rb  Rb9  1  0.05  0.92  0.64  1.0
  Rb  Rb10  1  0.41  0.92  0.82  1.0
  Rb  Rb11  1  0.41  0.08  0.11  1.0
  Fe  Fe12  1  0.71  0.0  0.0  1.0
  Fe  Fe13  1  0.07  0.0  0.46  1.0
  Fe  Fe14  1  0.57  0.0  0.0  1.0
  Fe  Fe15  1  0.21  0.0  0.46  1.0
  S  S16  1  0.84  0.99  0.54  1.0
  S  S17  1  0.84  0.01  0.39  1.0
  S  S18  1  0.48  0.01  0.0  1.0
  S  S19  1  0.48  0.99  0.92  1.0
  S  S20  1  0.44  0.01  0.39  1.0
  S  S21  1  0.44  0.99  0.54  1.0
  S  S22  1  0.8  0.99  0.92  1.0
  S  S23  1  0.8  0.01  0.0  1.0
  S  S24  1  0.64  0.98  0.9  1.0
  S  S25  1  0.64  0.02  0.03  1.0
  S  S26  1  0.64  0.52  0.36  1.0
  S  S27  1  0.64  0.48  0.57  1.0

data_Rb3FeS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.99
_cell_length_b   10.25
_cell_length_c   12.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3FeS3
_chemical_formula_sum   'Rb12 Fe4 S12'
_cell_volume   870.69
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.05  0.41  0.7  1.0
  Rb  Rb1  1  0.08  0.03  0.36  1.0
  Rb  Rb2  1  0.08  0.22  0.18  1.0
  Rb  Rb3  1  0.08  0.67  0.18  1.0
  Rb  Rb4  1  0.08  0.86  0.36  1.0
  Rb  Rb5  1  0.45  0.81  0.23  1.0
  Rb  Rb6  1  0.55  0.91  0.84  1.0
  Rb  Rb7  1  0.92  0.05  0.89  1.0
  Rb  Rb8  1  0.92  0.5  0.89  1.0
  Rb  Rb9  1  0.92  0.69  0.71  1.0
  Rb  Rb10  1  0.92  0.86  0.71  1.0
  Rb  Rb11  1  0.95  0.31  0.38  1.0
  Fe  Fe12  1  0.0  0.29  -0.0  1.0
  Fe  Fe13  1  0.0  0.43  -0.0  1.0
  Fe  Fe14  1  0.0  0.79  0.54  1.0
  Fe  Fe15  1  0.0  0.93  0.54  1.0
  S  S16  1  0.01  0.17  0.46  1.0
  S  S17  1  0.01  0.21  0.08  1.0
  S  S18  1  0.01  0.53  0.08  1.0
  S  S19  1  0.01  0.58  0.46  1.0
  S  S20  1  0.02  0.38  0.1  1.0
  S  S21  1  0.48  0.84  0.64  1.0
  S  S22  1  0.52  0.88  0.43  1.0
  S  S23  1  0.98  0.34  0.97  1.0
  S  S24  1  0.99  0.15  0.61  1.0
  S  S25  1  0.99  0.19  1.0  1.0
  S  S26  1  0.99  0.51  1.0  1.0
  S  S27  1  0.99  0.55  0.61  1.0

Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Fe Fe Fe Fe S S S S S S S S S S S S