data_PrSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   106.36
_cell_angle_beta   106.36
_cell_angle_gamma   115.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSiO4
_chemical_formula_sum   'Pr2 Si2 O8'
_cell_volume   171.91
_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
  Pr  Pr0  1  0.65  0.0  0.61  1.0
  Pr  Pr1  1  0.0  0.0  0.23  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.65  0.61  1.0
  O  O4  1  0.02  0.0  0.04  1.0
  O  O5  1  0.65  0.37  0.19  1.0
  O  O6  1  0.65  0.63  0.19  1.0
  O  O7  1  0.28  0.0  0.04  1.0
  O  O8  1  0.37  0.0  0.81  1.0
  O  O9  1  0.65  0.28  0.42  1.0
  O  O10  1  0.0  0.37  0.65  1.0
  O  O11  1  0.28  0.65  0.58  1.0

data_PrSiO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   106.36
_cell_angle_beta   106.36
_cell_angle_gamma   115.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSiO4
_chemical_formula_sum   'Pr2 Si2 O8'
_cell_volume   171.91
_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
  Pr  Pr0  1  0.0  0.0  0.23  1.0
  Pr  Pr1  1  0.65  0.0  0.61  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.65  0.61  1.0
  O  O4  1  0.0  0.37  0.65  1.0
  O  O5  1  0.02  0.0  0.04  1.0
  O  O6  1  0.28  0.0  0.04  1.0
  O  O7  1  0.28  0.65  0.58  1.0
  O  O8  1  0.37  0.0  0.81  1.0
  O  O9  1  0.65  0.28  0.42  1.0
  O  O10  1  0.65  0.37  0.19  1.0
  O  O11  1  0.65  0.63  0.19  1.0

Pr Pr Si Si O O O O O O O O
Pr Pr Si Si O O O O O O O O 0 11 o - o 0 9 o o o 0 8 o o o 0 10 + o o 1 4 o o o 1 2 o o o 2 4 o o o 2 7 o o o 3 9 - o o 3 10 o o o 3 8 o + o 3 11 o o o 4 7 o o o 5 6 o o o 5 9 o o o 7 8 o o - 8 11 o - o 9 10 + o o 10 11 o o o 
PrSiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one Si(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Pr(1)-Si(1) bond length is 2.69 Å. The Pr(1)-O(3) bond length is 2.90 Å. The Pr(1)-O(5) bond length is 2.31 Å. The Pr(1)-O(6) bond length is 2.31 Å. The Pr(1)-O(7) bond length is 2.23 Å. The Pr(1)-O(8) bond length is 2.23 Å. In the second Pr site, Pr(2) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. The Pr(2)-O(1) bond length is 1.21 Å. The Pr(2)-O(3) bond length is 2.23 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Pr(1), one O(1), and one O(4) atom. The Si(1)-O(1) bond length is 0.22 Å. The Si(1)-O(4) bond length is 1.63 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Si(2)-O(2) bond length is 2.31 Å. The Si(2)-O(4) bond length is 2.31 Å. The Si(2)-O(5) bond length is 1.98 Å. The Si(2)-O(6) bond length is 1.98 Å. The Si(2)-O(7) bond length is 1.76 Å. The Si(2)-O(8) bond length is 1.76 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Pr(2), one Si(1), and one O(4) atom. The O(1)-O(4) bond length is 1.57 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Si(2), one O(3), and one O(6) atom. The O(2)-O(3) bond length is 1.57 Å. The O(2)-O(6) bond length is 1.65 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Pr(1), one Pr(2), and one O(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Si(1), one Si(2), one O(1), and one O(5) atom. The O(4)-O(5) bond length is 1.65 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Pr(1), one Si(2), one O(4), and one O(8) atom. The O(5)-O(8) bond length is 1.91 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Pr(1), one Si(2), and one O(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Pr(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Pr(1), one Si(2), and one O(5) atom.