data_Rb3TaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   11.21
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3TaS4
_chemical_formula_sum   'Rb12 Ta4 S16'
_cell_volume   1058.18
_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  0.34  0.12  0.7  1.0
  Rb  Rb1  1  0.18  0.12  0.94  1.0
  Rb  Rb2  1  0.23  0.8  0.07  1.0
  Rb  Rb3  1  0.39  0.8  0.81  1.0
  Rb  Rb4  1  0.34  0.49  0.7  1.0
  Rb  Rb5  1  0.18  0.49  0.94  1.0
  Rb  Rb6  1  0.49  0.72  0.82  1.0
  Rb  Rb7  1  0.33  0.72  0.06  1.0
  Rb  Rb8  1  0.28  0.41  0.95  1.0
  Rb  Rb9  1  0.45  0.41  0.69  1.0
  Rb  Rb10  1  0.49  0.09  0.82  1.0
  Rb  Rb11  1  0.33  0.09  0.06  1.0
  Ta  Ta28  1  0.95  0.8  0.62  1.0
  Ta  Ta29  1  0.12  0.8  0.02  1.0
  Ta  Ta30  1  0.56  0.41  0.74  1.0
  Ta  Ta31  1  0.72  0.41  0.14  1.0
  S  S12  1  0.22  0.69  0.38  1.0
  S  S13  1  0.06  0.69  0.5  1.0
  S  S14  1  0.78  0.8  0.34  1.0
  S  S15  1  0.94  0.8  0.3  1.0
  S  S16  1  0.01  0.8  0.11  1.0
  S  S17  1  0.85  0.8  0.77  1.0
  S  S18  1  0.22  0.91  0.38  1.0
  S  S19  1  0.06  0.91  0.5  1.0
  S  S20  1  0.62  0.3  0.26  1.0
  S  S21  1  0.45  0.3  0.39  1.0
  S  S22  1  0.83  0.41  0.99  1.0
  S  S23  1  0.66  0.41  0.65  1.0
  S  S24  1  0.73  0.41  0.46  1.0
  S  S25  1  0.89  0.41  0.42  1.0
  S  S26  1  0.62  0.51  0.26  1.0
  S  S27  1  0.45  0.51  0.39  1.0

data_Rb3TaS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.67
_cell_length_b   9.76
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Rb3TaS4
_chemical_formula_sum   'Rb12 Ta4 S16'
_cell_volume   1058.18
_cell_formula_units_Z   4
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
  Rb  Rb0  2  0.34  0.06  0.51  1.0
  Rb  Rb1  2  0.34  0.06  0.88  1.0
  Rb  Rb2  2  0.39  0.19  0.2  1.0
  Rb  Rb3  2  0.45  0.07  0.8  1.0
  Rb  Rb4  2  0.49  0.18  0.12  1.0
  Rb  Rb5  2  0.49  0.18  0.49  1.0
  Ta  Ta6  2  0.12  0.74  0.2  1.0
  Ta  Ta7  2  0.28  0.14  0.2  1.0
  S  S8  2  0.01  0.89  0.2  1.0
  S  S9  2  0.06  0.54  0.8  1.0
  S  S10  2  0.11  0.42  0.2  1.0
  S  S11  2  0.17  0.23  0.2  1.0
  S  S12  2  0.22  0.62  0.09  1.0
  S  S13  2  0.22  0.62  0.31  1.0
  S  S14  2  0.38  0.5  0.09  1.0
  S  S15  2  0.38  0.5  0.31  1.0

Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Ta Ta Ta Ta S S S S S S S S S S S S S S S S