data_CoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.3
_cell_length_c   7.39
_cell_angle_alpha   108.57
_cell_angle_beta   107.81
_cell_angle_gamma   95.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPO4F
_chemical_formula_sum   'Co2 P2 O8 F2'
_cell_volume   181.64
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.87  0.71  0.27  1.0
  P  P2  1  0.97  0.93  0.52  1.0
  P  P3  1  0.52  0.75  0.02  1.0
  O  O4  1  0.59  0.42  0.8  1.0
  O  O5  1  0.64  0.94  0.96  1.0
  O  O6  1  0.65  0.83  0.96  1.0
  O  O7  1  0.21  0.86  0.22  1.0
  O  O8  1  0.85  0.74  0.58  1.0
  O  O9  1  0.84  0.85  0.59  1.0
  O  O10  1  0.28  0.83  0.32  1.0
  O  O11  1  0.9  0.27  0.75  1.0
  F  F12  1  0.2  0.83  0.76  1.0
  F  F13  1  0.29  0.85  0.78  1.0

data_CoPO4F
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.3
_cell_length_c   7.39
_cell_angle_alpha   108.57
_cell_angle_beta   107.81
_cell_angle_gamma   95.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPO4F
_chemical_formula_sum   'Co2 P2 O8 F2'
_cell_volume   181.64
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.87  0.71  0.27  1.0
  P  P2  1  0.52  0.75  0.02  1.0
  P  P3  1  0.97  0.93  0.52  1.0
  O  O4  1  0.21  0.86  0.22  1.0
  O  O5  1  0.28  0.83  0.32  1.0
  O  O6  1  0.59  0.42  0.8  1.0
  O  O7  1  0.64  0.94  0.96  1.0
  O  O8  1  0.65  0.83  0.96  1.0
  O  O9  1  0.84  0.85  0.59  1.0
  O  O10  1  0.85  0.74  0.58  1.0
  O  O11  1  0.9  0.27  0.75  1.0
  F  F12  1  0.2  0.83  0.76  1.0
  F  F13  1  0.29  0.85  0.78  1.0

Co Co P P O O O O O O O O F F
Co Co P P O O O O O O O O F F 0 6 - - - 0 5 - - - 0 7 o - o 1 3 o o o 1 9 o o o 1 8 o o o 1 10 + o o 1 7 + o o 1 2 o o o 2 9 o o o 2 11 o + o 3 6 o o - 3 4 o o - 4 6 o o o 4 11 o o o 5 6 o o o 7 10 o o o 8 9 o o o 9 11 o + o 12 13 o o o 
CoPO4F crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(8), and one F(1) atom. The Co(1)-O(2) bond length is 1.83 Å. The Co(1)-O(3) bond length is 1.84 Å. The Co(1)-O(4) bond length is 2.08 Å. The Co(1)-O(8) bond length is 2.64 Å. The Co(1)-F(1) bond length is 2.32 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one P(1), one O(4), and one O(7) atom. The Co(2)-P(1) bond length is 1.74 Å. The Co(2)-O(4) bond length is 2.05 Å. The Co(2)-O(7) bond length is 2.10 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Co(2), one O(6), one O(8), and one F(1) atom. The P(1)-O(6) bond length is 1.08 Å. The P(1)-O(8) bond length is 2.16 Å. The P(1)-F(1) bond length is 2.06 Å. In the second P site, P(2) is bonded in a single-bond geometry to one O(1), one O(3), and one F(2) atom. The P(2)-O(1) bond length is 2.16 Å. The P(2)-O(3) bond length is 1.08 Å. The P(2)-F(2) bond length is 2.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one P(2) and one O(8) atom. The O(1)-O(8) bond length is 1.94 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1), one O(3), and one F(2) atom. The O(2)-O(3) bond length is 0.60 Å. The O(2)-F(2) bond length is 1.81 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Co(1), one P(2), and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one O(7) atom. The O(4)-O(7) bond length is 0.79 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one O(6) and one F(1) atom. The O(5)-O(6) bond length is 0.60 Å. The O(5)-F(1) bond length is 1.81 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one P(1) and one O(5) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Co(2) and one O(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one P(1), and one O(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Co(1), one P(1), one O(5), and one F(2) atom. The F(1)-F(2) bond length is 0.42 Å. In the second F site, F(2) is bonded in a 3-coordinate geometry to one P(2), one O(2), and one F(1) atom.