data_CsPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPr3
_chemical_formula_sum   'Cs2 Pr6'
_cell_volume   344.64
_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
  Cs  Cs0  1  0.0  0.69  0.51  1.0
  Cs  Cs1  1  0.06  0.34  0.53  1.0
  Pr  Pr2  1  0.0  0.12  0.53  1.0
  Pr  Pr3  1  0.22  0.97  0.53  1.0
  Pr  Pr4  1  0.78  0.97  0.53  1.0
  Pr  Pr5  1  0.06  0.91  0.51  1.0
  Pr  Pr6  1  0.84  0.06  0.51  1.0
  Pr  Pr7  1  0.28  0.06  0.51  1.0

data_CsPr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.04
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsPr3
_chemical_formula_sum   'Cs2 Pr6'
_cell_volume   344.64
_cell_formula_units_Z   2
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
  Cs  Cs0  2  0.49  0.97  0.67  1.0
  Pr  Pr1  2  0.49  0.03  0.89  1.0
  Pr  Pr2  2  0.49  0.25  0.05  1.0
  Pr  Pr3  2  0.49  0.81  0.05  1.0

Cs Cs Pr Pr Pr Pr Pr Pr
Cs Cs Pr Pr Pr Pr Pr Pr 0 5 o o o 1 2 o o o 2 6 - o o 3 7 o + o 3 5 o o o 4 6 o + o 