data_BaPr2ZnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   126.76
_cell_angle_beta   126.76
_cell_angle_gamma   78.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPr2ZnS5
_chemical_formula_sum   'Ba2 Pr4 Zn2 S10'
_cell_volume   435.54
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.0  0.0  0.44  1.0
  Ba  Ba1  1  0.0  0.0  0.31  1.0
  Pr  Pr2  1  0.29  0.69  0.0  1.0
  Pr  Pr3  1  0.27  0.29  0.0  1.0
  Pr  Pr4  1  0.71  0.69  0.87  1.0
  Pr  Pr5  1  0.69  0.29  0.87  1.0
  Zn  Zn6  1  0.0  0.98  0.44  1.0
  Zn  Zn7  1  0.98  0.0  0.44  1.0
  S  S8  1  0.8  0.82  0.72  1.0
  S  S9  1  0.8  0.82  0.03  1.0
  S  S10  1  0.18  0.16  0.16  1.0
  S  S11  1  0.8  0.18  0.16  1.0
  S  S12  1  0.18  0.8  0.03  1.0
  S  S13  1  0.18  0.8  0.72  1.0
  S  S14  1  0.8  0.18  0.84  1.0
  S  S15  1  0.18  0.16  0.84  1.0
  S  S16  1  0.0  0.0  0.87  1.0
  S  S17  1  0.0  0.0  0.0  1.0

data_BaPr2ZnS5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   8.88
_cell_angle_alpha   116.62
_cell_angle_beta   116.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPr2ZnS5
_chemical_formula_sum   'Ba2 Pr4 Zn2 S10'
_cell_volume   435.54
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.56  0.0  0.56  1.0
  Ba  Ba1  1  0.69  0.0  0.69  1.0
  Pr  Pr2  1  0.29  0.29  0.56  1.0
  Pr  Pr3  1  0.42  0.29  0.11  1.0
  Pr  Pr4  1  0.69  0.69  0.98  1.0
  Pr  Pr5  1  0.82  0.69  0.52  1.0
  Zn  Zn6  1  0.54  0.98  0.54  1.0
  Zn  Zn7  1  0.56  0.0  0.54  1.0
  S  S8  1  0.0  0.0  0.0  1.0
  S  S9  1  0.01  0.16  0.19  1.0
  S  S10  1  0.03  0.18  0.82  1.0
  S  S11  1  0.08  0.8  0.26  1.0
  S  S12  1  0.1  0.82  0.9  1.0
  S  S13  1  0.13  0.0  0.13  1.0
  S  S14  1  0.32  0.16  0.5  1.0
  S  S15  1  0.34  0.18  0.14  1.0
  S  S16  1  0.77  0.8  0.95  1.0
  S  S17  1  0.79  0.82  0.58  1.0

Ba Ba Pr Pr Pr Pr Zn Zn S S S S S S S S S S
Ba Ba Pr Pr Pr Pr Zn Zn S S S S S S S S S S 0 7 - o o 0 6 o - o 0 1 o o o 1 7 - o o 1 6 o - o 1 11 - o o 2 12 o o o 2 13 o o - 3 15 o o - 4 9 o o + 5 14 o o o 5 11 o o + 6 13 o o o 8 16 + + o 8 17 + + + 9 11 o + o 10 16 o o - 10 17 o o o 10 13 o - - 11 17 + o o 11 14 o o - 12 13 o o - 13 15 o + o 13 17 o + + 13 16 o + o 16 17 o o + 