data_RbBaPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.73
_cell_length_b   6.83
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBaPS4
_chemical_formula_sum   'Rb4 Ba4 P4 S16'
_cell_volume   818.46
_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  0.74  0.71  0.64  1.0
  Rb  Rb1  1  0.88  0.71  0.68  1.0
  Rb  Rb2  1  0.99  0.12  0.58  1.0
  Rb  Rb3  1  0.85  0.12  0.53  1.0
  Ba  Ba4  1  0.98  0.71  0.03  1.0
  Ba  Ba5  1  0.12  0.71  0.08  1.0
  Ba  Ba6  1  0.75  0.12  0.19  1.0
  Ba  Ba7  1  0.61  0.12  0.14  1.0
  P  P8  1  0.02  0.71  0.1  1.0
  P  P9  1  0.16  0.71  0.01  1.0
  P  P10  1  0.71  0.12  0.12  1.0
  P  P11  1  0.57  0.12  0.2  1.0
  S  S12  1  0.2  0.38  0.18  1.0
  S  S13  1  0.33  0.04  0.93  1.0
  S  S14  1  0.53  0.79  0.04  1.0
  S  S15  1  0.4  0.45  0.29  1.0
  S  S16  1  0.53  0.45  0.04  1.0
  S  S17  1  0.4  0.79  0.29  1.0
  S  S18  1  0.2  0.04  0.18  1.0
  S  S19  1  0.33  0.38  0.93  1.0
  S  S20  1  0.82  0.71  0.77  1.0
  S  S21  1  0.96  0.71  0.33  1.0
  S  S22  1  0.91  0.12  0.44  1.0
  S  S23  1  0.77  0.12  0.88  1.0
  S  S24  1  0.92  0.71  0.56  1.0
  S  S25  1  0.06  0.71  0.76  1.0
  S  S26  1  0.81  0.12  0.65  1.0
  S  S27  1  0.67  0.12  0.46  1.0

data_RbBaPS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.83
_cell_length_b   10.21
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   RbBaPS4
_chemical_formula_sum   'Rb4 Ba4 P4 S16'
_cell_volume   818.46
_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  0.29  0.53  0.38  1.0
  Rb  Rb1  2  0.29  0.58  0.51  1.0
  Ba  Ba2  2  0.29  0.92  0.62  1.0
  Ba  Ba3  2  0.29  0.97  0.75  1.0
  P  P4  2  0.29  0.9  0.79  1.0
  P  P5  2  0.29  0.99  0.66  1.0
  S  S6  2  0.04  0.18  0.03  1.0
  S  S7  2  0.04  0.93  0.17  1.0
  S  S8  2  0.29  0.23  0.59  1.0
  S  S9  2  0.29  0.46  0.56  1.0
  S  S10  2  0.29  0.65  0.69  1.0
  S  S11  2  0.29  0.67  0.46  1.0
  S  S12  2  0.38  0.18  0.03  1.0
  S  S13  2  0.38  0.93  0.17  1.0

Rb Rb Rb Rb Ba Ba Ba Ba P P P P S S S S S S S S S S S S S S S S