data_Tl3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   11.01
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3PS4
_chemical_formula_sum   'Tl12 P4 S16'
_cell_volume   904.21
_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
  Tl  Tl20  1  1.0  0.26  0.01  1.0
  Tl  Tl21  1  0.01  0.58  0.81  1.0
  Tl  Tl22  1  0.01  0.93  0.81  1.0
  Tl  Tl23  1  0.53  0.58  0.77  1.0
  Tl  Tl24  1  0.53  0.93  0.77  1.0
  Tl  Tl25  1  0.48  0.26  0.57  1.0
  Tl  Tl26  1  0.48  0.75  0.59  1.0
  Tl  Tl27  1  0.43  0.08  0.4  1.0
  Tl  Tl28  1  0.43  0.43  0.4  1.0
  Tl  Tl29  1  0.95  0.08  0.35  1.0
  Tl  Tl30  1  0.95  0.43  0.35  1.0
  Tl  Tl31  1  0.96  0.75  0.16  1.0
  P  P0  1  0.47  0.75  0.24  1.0
  P  P1  1  0.94  0.75  0.34  1.0
  P  P2  1  0.01  0.26  0.83  1.0
  P  P3  1  0.49  0.26  0.92  1.0
  S  S4  1  0.52  0.57  0.31  1.0
  S  S5  1  0.52  0.95  0.31  1.0
  S  S6  1  0.6  0.26  0.56  1.0
  S  S7  1  0.16  0.75  0.27  1.0
  S  S8  1  0.68  0.75  0.32  1.0
  S  S9  1  0.13  0.26  0.02  1.0
  S  S10  1  0.04  0.57  0.27  1.0
  S  S11  1  0.04  0.95  0.27  1.0
  S  S12  1  0.92  0.06  0.89  1.0
  S  S13  1  0.92  0.44  0.89  1.0
  S  S14  1  0.83  0.75  0.15  1.0
  S  S15  1  0.28  0.26  0.85  1.0
  S  S16  1  0.8  0.26  0.9  1.0
  S  S17  1  0.35  0.75  0.6  1.0
  S  S18  1  0.44  0.06  0.86  1.0
  S  S19  1  0.44  0.44  0.86  1.0

data_Tl3PS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.96
_cell_length_b   9.17
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl3PS4
_chemical_formula_sum   'Tl12 P4 S16'
_cell_volume   904.21
_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
  Tl  Tl0  2  0.02  0.43  0.75  1.0
  Tl  Tl1  2  0.03  0.23  0.07  1.0
  Tl  Tl2  2  0.03  0.23  0.42  1.0
  Tl  Tl3  2  0.45  0.81  0.58  1.0
  Tl  Tl4  2  0.45  0.81  0.93  1.0
  Tl  Tl5  2  0.5  0.99  0.75  1.0
  P  P6  2  0.03  0.24  0.75  1.0
  P  P7  2  0.49  0.66  0.25  1.0
  S  S8  2  0.06  0.69  0.06  1.0
  S  S9  2  0.06  0.69  0.44  1.0
  S  S10  2  0.15  0.44  0.75  1.0
  S  S11  2  0.18  0.68  0.25  1.0
  S  S12  2  0.3  0.27  0.75  1.0
  S  S13  2  0.37  0.02  0.25  1.0
  S  S14  2  0.46  0.27  0.56  1.0
  S  S15  2  0.46  0.27  0.94  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl P P P P S S S S S S S S S S S S S S S S