data_LuPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.48
_cell_length_b   6.44
_cell_length_c   32.45
_cell_angle_alpha   90.0
_cell_angle_beta   120.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuPS4
_chemical_formula_sum   'Lu4 P4 S16'
_cell_volume   2250.88
_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
  Lu  Lu0  1  0.16  0.32  0.15  1.0
  Lu  Lu1  1  0.34  0.82  0.12  1.0
  Lu  Lu2  1  0.66  0.18  0.15  1.0
  Lu  Lu3  1  0.84  0.68  0.12  1.0
  P  P4  1  0.04  0.77  0.08  1.0
  P  P5  1  0.46  0.27  0.18  1.0
  P  P6  1  0.54  0.73  0.08  1.0
  P  P7  1  0.96  0.23  0.18  1.0
  S  S8  1  0.15  0.25  0.23  1.0
  S  S9  1  0.09  0.73  0.16  1.0
  S  S10  1  0.12  0.04  0.08  1.0
  S  S11  1  0.14  0.55  0.07  1.0
  S  S12  1  0.36  0.05  0.2  1.0
  S  S13  1  0.38  0.54  0.19  1.0
  S  S14  1  0.41  0.23  0.11  1.0
  S  S15  1  0.35  0.75  0.04  1.0
  S  S16  1  0.65  0.25  0.23  1.0
  S  S17  1  0.59  0.77  0.16  1.0
  S  S18  1  0.62  0.46  0.08  1.0
  S  S19  1  0.64  0.95  0.07  1.0
  S  S20  1  0.86  0.45  0.2  1.0
  S  S21  1  0.88  0.96  0.19  1.0
  S  S22  1  0.91  0.27  0.11  1.0
  S  S23  1  0.85  0.75  0.04  1.0

Lu Lu Lu Lu P P P P S S S S S S S S S S S S S S S S 0 10 o o o 0 8 o o o 0 22 - o o 0 11 o o o 0 9 o o o 0 12 o o o 0 13 o o o 1 11 o o o 1 10 o + o 1 17 o o o 1 15 o o o 1 13 o o o 1 14 o + o 1 12 o + o 2 19 o - o 2 17 o - o 2 18 o o o 2 16 o o o 2 14 o o o 2 21 o - o 2 20 o o o 3 18 o o o 3 19 o o o 3 22 o o o 3 20 o o o 3 9 + o o 3 23 o o o 3 21 o o o 4 23 - o o 4 11 o o o 4 9 o o o 4 10 o + o 5 14 o o o 5 12 o o o 5 13 o o o 5 16 o o o 6 15 o o o 6 18 o o o 6 19 o o o 6 17 o o o 7 21 o - o 7 22 o o o 7 20 o o o 7 8 + o o 
data_LuPS4
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   28.27
_cell_length_b   6.44
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   97.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   LuPS4
_chemical_formula_sum   'Lu4 P4 S16'
_cell_volume   2250.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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  4  0.49  0.68  0.85  1.0
  P  P1  4  0.45  0.73  0.59  1.0
  S  S2  4  0.41  0.75  0.45  1.0
  S  S3  4  0.44  0.55  0.2  1.0
  S  S4  4  0.44  0.04  0.17  1.0
  S  S5  4  0.48  0.23  0.43  1.0
